(3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

C25H27ClFN3O5 — CID 71257937

About (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71257937) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 71257937
• Molecular Formula: C25H27ClFN3O5
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.16
• IUPAC Name: (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)[C@@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nn1-c1cccc(F)c1
• InChI: InChI=1S/C25H27ClFN3O5/c1-15(2)25(3,34)14-35-22-12-21(29-30(22)17-8-6-7-16(27)11-17)24(33)28-20(13-23(31)32)18-9-4-5-10-19(18)26/h4-12,15,20,34H,13-14H2,1-3H3,(H,28,33)(H,31,32)/t20-,25-/m0/s1
• InChIKey: VRVUFASKTCLBQE-CPJSRVTESA-N
• XLogP: 4.40
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 71257937) is (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CC(C)[C@@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nn1-c1cccc(F)c1.

What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The InChIKey is VRVUFASKTCLBQE-CPJSRVTESA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-15(2)25(3,34)14-35-22-12-21(29-30(22)17-8-6-7-16(27)11-17)24(33)28-20(13-23(31)32)18-9-4-5-10-19(18)26/h4-12,15,20,34H,13-14H2,1-3H3,(H,28,33)(H,31,32)/t20-,25-/m0/s1.

What are the key properties of (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

(3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 503.96 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71257937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).