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1-Methyl-1H-indazole-7-carboxylic acid methyl ester , CAS No.1092351-84-2
Basic Description
Synonyms
1092351-84-2 | Methyl 1-methyl-1H-indazole-7-carboxylate | methyl 1-methylindazole-7-carboxylate | 1-Methyl-1H-indazole-7-carboxylic acid methyl ester | Methyl1-methyl-1H-indazole-7-carboxylate | MFCD11109404 | SCHEMBL2594960 | DTXSID00653313 | ARLZANUTGUOGEG-UHFFFAOYSA-
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrazoles
Subclass
Indazoles
Intermediate Tree Nodes
Not available
Direct Parent
Indazoles
Alternative Parents
Benzenoids Vinylogous amides Pyrazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzopyrazole - Indazole - Benzenoid - Azole - Pyrazole - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
methyl 1-methylindazole-7-carboxylate
INCHI
InChI=1S/C10H10N2O2/c1-12-9-7(6-11-12)4-3-5-8(9)10(13)14-2/h3-6H,1-2H3
InChIKey
ARLZANUTGUOGEG-UHFFFAOYSA-N
Smiles
CN1C2=C(C=CC=C2C(=O)OC)C=N1
Isomeric SMILES
CN1C2=C(C=CC=C2C(=O)OC)C=N1
Molecular Weight
190.2
Reaxy-Rn
42708267
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42708267&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
190.200 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
190.074 Da
Monoisotopic Mass
190.074 Da
Topological Polar Surface Area
44.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
232.000
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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