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Small Molecules & Compound Libraries
(3-Methyl-pyrazol-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone , CAS No.M668570

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(3-Methyl-pyrazol-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone , CAS No.M668570

COA

Molecular Weight: 276.29
PubChem CID: 899247

In stock

Item Number

M668570

Grouped product items
SKU	Size	Availability	Price	Qty
M668570-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
M668570-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	Oprea1_540013 \| MLS001205420 \| N-Benzoylpyrazole deriv., 17 \| BDBM23709 \| (3-Methyl-pyrazol-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone \| HMS2848O11 \| STK119957 \| AKOS000495473 \| SMR000523627 \| (3-methyl-1H-pyrazol-1-yl)(3,4,5-trimethoxyphenyl)methanone \| 3

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoyl derivatives
      - Level5 Benzoylpyrazoles
        Level6 N-benzoylpyrazoles

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoyl derivatives
Intermediate Tree Nodes	Benzoylpyrazoles
Direct Parent	N-benzoylpyrazoles
Alternative Parents	Benzoic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N-benzoylpyrazole - Benzoic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azole - Heteroaromatic compound - Pyrazole - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-benzoylpyrazoles. These are aromatic heterocyclic compounds containing a pyrazole ring that is N-substituted at the 1-position by a benzoyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	2.1

Associated Targets(Human)

ELANE Tclin Neutrophil elastase (1 Activities)

Discover Target: ELANE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Thrombin (11687 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ELANE Tclin Leukocyte elastase (8173 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ANPEP Tchem Aminopeptidase N (863 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CTSD Tchem Cathepsin D (3201 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)

Discover Target: PLAU

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Acinetobacter baumannii (41033 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
INCHI	InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3
InChIKey	OYKZCMONWDBMLU-UHFFFAOYSA-N
Smiles	CC1=NN(C=C1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC
Isomeric SMILES	CC1=NN(C=C1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC
PubChem CID	899247
Molecular Weight	276.29

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	276.290 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	276.111 Da
Monoisotopic Mass	276.111 Da
Topological Polar Surface Area	62.600 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	325.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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