| CAS Number | 905589-98-2 |
| Catalog Number | AG00IG75(AGN-PC-0KI5CT) |
| Chemical Name | 1-Benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-benzyl-3-phenylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C17H14N2O2/c20-17(21)15-12-19(11-13-7-3-1-4-8-13)18-16(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,20,21) |
| InChI Key | NUMFTJJYFCUIDI-UHFFFAOYSA-N |
| MDL Number | MFCD06364990 |
| Molecular Formula | C17H14N2O2 |
| Molecular Weight | 278.3053 |
| SMILES | C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)O)C1=CC=CC=C1 |
| Synonyms | 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid,
905589-98-2,
1-benzyl-3-phenylpyrazole-4-carboxylic acid,
AC1M9VXG,
MLS001002735,
AC1Q73X3,
SCHEMBL4265334,
CHEMBL1886925,
CTK7J0464,
NUMFTJJYFCUIDI-UHFFFAOYSA-N,
HMS2731I11,
ZINC3445965,
MFCD06364990,
AKOS005198758,
MCULE-6059711142,
NE21063,
SMR000369195,
EN300-11420,
Z57044268,
CID2566102,
1-benzyl-3-phenyl-pyrazole-4-carboxylic Acid,
|
| Complexity | 349 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.311g/mol |
| Monoisotopic Mass | 278.106g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number