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

C19H15F2N3O4 — CID 90093608

IUPAC3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H15F2N3O4/c20-12-6-11(7-13(21)8-12)15(10-18(26)27)22-19(28)16-9-17(25)24(23-16)14-4-2-1-3-5-14/h1-9,15,23H,10H2,(H,22,28)(H,26,27)
InChIKeyKAAUXZPFOADGBP-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.39
Rot. Bonds6

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

3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 90093608) has the molecular formula C19H15F2N3O4 and a molecular weight of 387.34 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
PubChem CID90093608
Molecular FormulaC19H15F2N3O4
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H15F2N3O4/c20-12-6-11(7-13(21)8-12)15(10-18(26)27)22-19(28)16-9-17(25)24(23-16)14-4-2-1-3-5-14/h1-9,15,23H,10H2,(H,22,28)(H,26,27)
InChIKeyKAAUXZPFOADGBP-UHFFFAOYSA-N
XLogP2.39
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 90094243
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
CID 71449893
3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093939
(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
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90093286
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71451692

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (CID 90093608) is 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The InChIKey is KAAUXZPFOADGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4/c20-12-6-11(7-13(21)8-12)15(10-18(26)27)22-19(28)16-9-17(25)24(23-16)14-4-2-1-3-5-14/h1-9,15,23H,10H2,(H,22,28)(H,26,27).
What are the key properties of 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 387.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 90093608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).