(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C19H14ClF2N3O4 — CID 90093606

IUPAC(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF2N3O4/c20-11-3-1-10(2-4-11)14(9-18(27)28)23-19(29)15-8-17(26)25(24-15)16-6-5-12(21)7-13(16)22/h1-8,14,24H,9H2,(H,23,29)(H,27,28)/t14-/m0/s1
InChIKeyXOIQMOSYJPSBCY-AWEZNQCLSA-N
MW421.79 g/mol
LogP3.04
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90093606) has the molecular formula C19H14ClF2N3O4 and a molecular weight of 421.79 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID90093606
Molecular FormulaC19H14ClF2N3O4
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF2N3O4/c20-11-3-1-10(2-4-11)14(9-18(27)28)23-19(29)15-8-17(26)25(24-15)16-6-5-12(21)7-13(16)22/h1-8,14,24H,9H2,(H,23,29)(H,27,28)/t14-/m0/s1
InChIKeyXOIQMOSYJPSBCY-AWEZNQCLSA-N
XLogP3.04
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 144600215
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 90093576
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094080
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 90094243
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90093587
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093503

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90093606) is (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is XOIQMOSYJPSBCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4/c20-11-3-1-10(2-4-11)14(9-18(27)28)23-19(29)15-8-17(26)25(24-15)16-6-5-12(21)7-13(16)22/h1-8,14,24H,9H2,(H,23,29)(H,27,28)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 421.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).