| CAS Number | 956199-29-4 |
| Catalog Number | AG00IJ91 |
| Chemical Name | 1-[(2-chlorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C17H13ClN2O2/c18-15-9-5-4-8-13(15)10-20-11-14(17(21)22)16(19-20)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,21,22) |
| InChI Key | PPWSYOXTAUSOMB-UHFFFAOYSA-N |
| MDL Number | MFCD06380319 |
| Molecular Formula | C17H13ClN2O2 |
| Molecular Weight | 312.7503 |
| SMILES | OC(C1C(C2=CC=CC=C2)=NN(CC2=C(Cl)C=CC=C2)C=1)=O |
| Synonyms | 956199-29-4,
1-[(2-chlorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carboxylic acid,
1-(2-chlorobenzyl)-3-phenyl-1H-pyrazole-4-carboxylic acid,
AC1M7FZ3,
AC1Q73WN,
CTK6H3281,
ZINC3349686,
MFCD06380319,
AKOS000118323,
MCULE-6046874664,
NE58927,
EN300-12013,
AB00734533-01,
Z57991058,
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carboxylic acid,
CID2466728,
1-[(2-chlorophenyl)methyl]-3-phenyl-pyrazole-4-carboxylic Acid,
|
| Complexity | 387 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.753g/mol |
| Monoisotopic Mass | 312.067g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number