| CAS Number | 618101-90-9 |
| Catalog Number | AG00ELA7(AGN-PC-0WBOG7) |
| Chemical Name | 1-(4-CHLOROPHENYL)-3-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID |
| IUPAC Name | 2-(4-chlorophenyl)-5-phenylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C16H11ClN2O2/c17-12-6-8-13(9-7-12)19-15(16(20)21)10-14(18-19)11-4-2-1-3-5-11/h1-10H,(H,20,21) |
| InChI Key | CIIAUVPHUMDQBA-UHFFFAOYSA-N |
| MDL Number | MFCD05150589 |
| Molecular Formula | C16H11ClN2O2 |
| Molecular Weight | 298.7237 |
| SMILES | Clc1ccc(cc1)n1nc(cc1C(=O)O)c1ccccc1 |
| Synonyms | 618101-90-9,
1-(4-chlorophenyl)-3-phenyl-1H-pyrazole-5-carboxylic acid,
2-(4-CHLORO-PHENYL)-5-PHENYL-2H-PYRAZOLE-3-CARBOXYLIC ACID,
AC1LG06T,
CTK5B3759,
DTXSID30355651,
ZINC323933,
6769AE,
MFCD05150589,
AKOS022631661,
MCULE-5830727899,
2-(4-chlorophenyl)-5-phenylpyrazole-3-carboxylic acid,
1-(4-Chlorophenyl)-3-phenyl-1H-pyrazole-5-carboxylic acid,,
C16H11ClN2O2,
CID811977,
2-(4-chlorophenyl)-5-phenyl-pyrazole-3-carboxylic Acid,
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| Complexity | 365 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.726g/mol |
| Monoisotopic Mass | 298.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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