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

C20H15ClF3N3O4 — CID 90093614

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

(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 90093614) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 90093614
• Molecular Formula: C20H15ClF3N3O4
• Molecular Weight: 453.80 g/mol
• Exact Mass: 453.07
• IUPAC Name: (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H15ClF3N3O4/c21-13-4-6-14(7-5-13)27-17(28)9-16(26-27)19(31)25-15(10-18(29)30)11-2-1-3-12(8-11)20(22,23)24/h1-9,15,26H,10H2,(H,25,31)(H,29,30)/t15-/m0/s1
• InChIKey: CTALMQPNQFRFHS-HNNXBMFYSA-N
• XLogP: 3.78
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 90093614) is (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is CTALMQPNQFRFHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-13-4-6-14(7-5-13)27-17(28)9-16(26-27)19(31)25-15(10-18(29)30)11-2-1-3-12(8-11)20(22,23)24/h1-9,15,26H,10H2,(H,25,31)(H,29,30)/t15-/m0/s1.

What are the key properties of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 453.80 g/mol, XLogP of 3.78, 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-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 90093614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).