| CAS Number | 3191-87-5 |
| Catalog Number | AG00C5B4(AGN-PC-000KUE) |
| Chemical Name | 5-Isopropyl-1-phenyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-phenyl-5-propan-2-ylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O2/c1-9(2)12-8-11(13(16)17)14-15(12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17) |
| InChI Key | GNHJJSFGHMQPEQ-UHFFFAOYSA-N |
| MDL Number | MFCD08443788 |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.2625 |
| SMILES | CC(C1N(C2=CC=CC=C2)N=C(C(O)=O)C=1)C |
| Synonyms | 3191-87-5,
1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid,
1-(PHENYL)-5-ISOPROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID,
5-isopropyl-1-phenyl-1H-pyrazole-3-carboxylic acid,
1-Phenyl-5-isopropyl-1H-pyrazole-3-carboxylic acid,
1H-Pyrazole-3-carboxylicacid, 5-(1-methylethyl)-1-phenyl-,
CTK1C1003,
DTXSID10556386,
ZINC8700397,
BBL031000,
STL312595,
AKOS009151407,
MCULE-9830188773,
NE28664,
FT-0737113,
Z1474026484,
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| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.267g/mol |
| Monoisotopic Mass | 230.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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