| CAS Number | 75815-76-8 |
| Catalog Number | AG00ICO7(AGN-PC-041O6E) |
| Chemical Name | 1-(O-tolyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(2-methylphenyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H10N2O2/c1-8-4-2-3-5-10(8)13-7-9(6-12-13)11(14)15/h2-7H,1H3,(H,14,15) |
| InChI Key | YHBOCRFSDHSZIX-UHFFFAOYSA-N |
| MDL Number | MFCD09928164 |
| Molecular Formula | C11H10N2O2 |
| Molecular Weight | 202.2093 |
| SMILES | CC1=C(N2N=CC(C(O)=O)=C2)C=CC=C1 |
| Synonyms | 75815-76-8,
1-(O-tolyl)-1H-pyrazole-4-carboxylic acid,
1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid,
SCHEMBL11480162,
DTXSID30633224,
1777AC,
ZINC19423788,
AKOS000168877,
1-(o-tolyl)pyrazole-4-carboxylic acid,
MCULE-2385903037,
NE38844,
AJ-73414,
1-(2-methylphenyl)pyrazole-4-carboxylic acid,
EN300-75205,
Z1259335773,
C11H10N2O2,
1-(O-tolyl)-1H-pyrazole-4-carboxylicacid,
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| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 202.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 202.213g/mol |
| Monoisotopic Mass | 202.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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