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

C19H15ClFN3O4 — CID 90094168

IUPAC(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(F)c1
InChIInChI=1S/C19H15ClFN3O4/c20-12-4-6-14(7-5-12)24-17(25)9-16(23-24)19(28)22-15(10-18(26)27)11-2-1-3-13(21)8-11/h1-9,15,23H,10H2,(H,22,28)(H,26,27)/t15-/m0/s1
InChIKeyXZZAZUBRTBSRFN-HNNXBMFYSA-N
MW403.80 g/mol
LogP2.90
Rot. Bonds6

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

(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 90094168) has the molecular formula C19H15ClFN3O4 and a molecular weight of 403.80 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID90094168
Molecular FormulaC19H15ClFN3O4
Molecular Weight403.80 g/mol
Exact Mass403.07
IUPAC Name(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(F)c1
InChIInChI=1S/C19H15ClFN3O4/c20-12-4-6-14(7-5-12)24-17(25)9-16(23-24)19(28)22-15(10-18(26)27)11-2-1-3-13(21)8-11/h1-9,15,23H,10H2,(H,22,28)(H,26,27)/t15-/m0/s1
InChIKeyXZZAZUBRTBSRFN-HNNXBMFYSA-N
XLogP2.90
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)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

(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 90093614
3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093608
3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093503
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
(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
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-(2,3-dichlorophenyl)propanoic acid
CID 90093236
(3S)-3-(2,3-dichlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093953
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093684

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 90094168) is (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(F)c1.
What is the InChIKey of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is XZZAZUBRTBSRFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4/c20-12-4-6-14(7-5-12)24-17(25)9-16(23-24)19(28)22-15(10-18(26)27)11-2-1-3-13(21)8-11/h1-9,15,23H,10H2,(H,22,28)(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 403.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 90094168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).