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Basic Description
| Synonyms | 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid | 1125-29-7 | 1,3,5-trimethylpyrazole-4-carboxylic acid | 1H-Pyrazole-4-carboxylic acid, 1,3,5-trimethyl- | MFCD00159648 | trimethyl-1H-pyrazole-4-carboxylic acid | SDCCGMLS-0064499.P001 | Cambridge id 5264152 | SCHEMBL133584 |
|---|---|
| Specifications & Purity | ≥95% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents | Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 488191357 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488191357 |
| IUPAC Name | 1,3,5-trimethylpyrazole-4-carboxylic acid |
| INCHI | InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11) |
| InChIKey | NOIOGQJFLIPRBI-UHFFFAOYSA-N |
| Smiles | CC1=C(C(=NN1C)C)C(=O)O |
| Isomeric SMILES | CC1=C(C(=NN1C)C)C(=O)O |
| PubChem CID | 736514 |
| Molecular Weight | 154.166 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2204014 |
Certificate of Analysis | Apr 11, 2024 | T132751 |
| E2204176 |
Certificate of Analysis | Feb 23, 2024 | T132751 |
| E2204198 |
Certificate of Analysis | Feb 23, 2024 | T132751 |
| E2204023 |
Certificate of Analysis | Feb 23, 2024 | T132751 |
| F1721085 |
Certificate of Analysis | Jan 25, 2023 | T132751 |
Chemical and Physical Properties
| Molecular Weight | 154.170 g/mol |
|---|---|
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 154.074 Da |
| Monoisotopic Mass | 154.074 Da |
| Topological Polar Surface Area | 55.100 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 172.000 |
| 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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