| CAS Number | 72899-91-3 |
| Catalog Number | AG019UDO(AGN-PC-0K1NU2) |
| Chemical Name | Benzoic acid, 4-(3-methyl-1H-pyrazol-1-yl)- |
| IUPAC Name | 4-(3-methylpyrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C11H10N2O2/c1-8-6-7-13(12-8)10-4-2-9(3-5-10)11(14)15/h2-7H,1H3,(H,14,15) |
| InChI Key | DYLOJVSWTZSAAA-UHFFFAOYSA-N |
| MDL Number | MFCD06255078 |
| Molecular Formula | C11H10N2O2 |
| Molecular Weight | 202.2093 |
| SMILES | O=C(O)C1=CC=C(N2N=C(C)C=C2)C=C1 |
| Synonyms | 4-(3-methyl-1H-pyrazol-1-yl)benzoic acid,
72899-91-3,
4-(3-methylpyrazol-1-yl)benzoic Acid,
Benzoic acid, 4-(3-methyl-1H-pyrazol-1-yl)-,
4-(3-methylpyrazolyl)benzoic acid,
AC1LMJJC,
AC1Q2PO4,
SCHEMBL1770474,
CTK7I7979,
DYLOJVSWTZSAAA-UHFFFAOYSA-N,
ZINC938937,
SBB016381,
3-methyl-1-(4-carboxyphenyl)pyrazole,
AKOS000164343,
MCULE-7733169606,
ST50208805,
EN300-41336,
F3099-6582,
CID1180478,
|
| Complexity | 237 |
| 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 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number