| CAS Number | 70598-11-7 |
| Catalog Number | AG005HQP(AGN-PC-002HLE) |
| Chemical Name | 2-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)acetic acid |
| IUPAC Name | 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetic acid |
| InChI | InChI=1S/C17H13FN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22) |
| InChI Key | PXNBTCYMLAVUNL-UHFFFAOYSA-N |
| MDL Number | MFCD11899915 |
| Molecular Formula | C17H13FN2O2 |
| Molecular Weight | 296.2957 |
| SMILES | OC(CC1C(C2=CC=C(F)C=C2)=NN(C2=CC=CC=C2)C=1)=O |
| Synonyms | 70598-11-7,
2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid,
1H-Pyrazole-4-acetic acid, 3-(4-fluorophenyl)-1-phenyl-,
[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid,
2-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)acetic acid,
SCHEMBL11158740,
CTK2H4688,
1H-Pyrazole-4-acetic acid,3-(4-fluorophenyl)-1-phenyl-,
DTXSID30563835,
AC1Q7500,
STL488697,
ZINC27987064,
AKOS022229746,
MCULE-6952863451,
NE29003,
EN300-55820,
Z111830924,
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| Complexity | 379 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 296.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 296.301g/mol |
| Monoisotopic Mass | 296.096g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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