3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid

C19H16FN3O4 — CID 90094203

IUPAC3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c20-13-8-6-12(7-9-13)15(11-18(25)26)21-19(27)16-10-17(24)23(22-16)14-4-2-1-3-5-14/h1-10,15,22H,11H2,(H,21,27)(H,25,26)
InChIKeyRGORIAUJSMIRNY-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.25
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid

3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 90094203) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
PubChem CID90094203
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c20-13-8-6-12(7-9-13)15(11-18(25)26)21-19(27)16-10-17(24)23(22-16)14-4-2-1-3-5-14/h1-10,15,22H,11H2,(H,21,27)(H,25,26)
InChIKeyRGORIAUJSMIRNY-UHFFFAOYSA-N
XLogP2.25
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093608
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 90094243
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
CID 71449893
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093952
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90093286
3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093939
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
3-[(3-oxo-2-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 90093719

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (CID 90094203) is 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The InChIKey is RGORIAUJSMIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c20-13-8-6-12(7-9-13)15(11-18(25)26)21-19(27)16-10-17(24)23(22-16)14-4-2-1-3-5-14/h1-10,15,22H,11H2,(H,21,27)(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 369.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 90094203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).