| CAS Number | 905811-75-8 |
| Catalog Number | AG00GUGN |
| Chemical Name | 2-(3-(4-Nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)acetic acid |
| IUPAC Name | 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetic acid |
| InChI | InChI=1S/C17H13N3O4/c21-16(22)10-13-11-19(14-4-2-1-3-5-14)18-17(13)12-6-8-15(9-7-12)20(23)24/h1-9,11H,10H2,(H,21,22) |
| InChI Key | YBTSLPDFKYBZHZ-UHFFFAOYSA-N |
| MDL Number | MFCD07339081 |
| Molecular Formula | C17H13N3O4 |
| Molecular Weight | 323.3028 |
| SMILES | O=C(O)CC1=CN(C2=CC=CC=C2)N=C1C3=CC=C([N+]([O-])=O)C=C3 |
| Synonyms | [3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid,
905811-75-8,
2-[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid,
2-(3-(4-Nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)acetic acid,
AC1NLRB1,
AC1Q74ZY,
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetic acid,
CTK8F2458,
ZINC4207423,
AKOS001107051,
MCULE-1625730811,
NE32287,
EN300-14202,
J-502742,
Z99599228,
CID4962892,
2-[3-(4-nitrophenyl)-1-phenyl-pyrazol-4-yl]acetic Acid,
|
| Complexity | 453 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.308g/mol |
| Monoisotopic Mass | 323.091g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number