3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid

C29H25ClFN3O6 — CID 67969626

About 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 67969626) has the molecular formula C29H25ClFN3O6 and a molecular weight of 565.99 g/mol. Its IUPAC name is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
• PubChem CID: 67969626
• Molecular Formula: C29H25ClFN3O6
• Molecular Weight: 565.99 g/mol
• Exact Mass: 565.14
• IUPAC Name: 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
• SMILES: O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C29H25ClFN3O6/c30-22-13-18(8-11-23(22)31)16-34-25(28(37)38)15-24(33-34)27(36)32-21(14-26(35)29(39)40)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,26,35H,12,14,16H2,(H,32,36)(H,37,38)(H,39,40)/t21-,26?/m1/s1
• InChIKey: BOAVAYASHIFKHG-OSMGYRLQSA-N
• XLogP: 4.27
• TPSA: 141.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.99
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid (CID 67969626) is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(F)c(Cl)c2)n1.

What is the InChIKey of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?

The InChIKey is BOAVAYASHIFKHG-OSMGYRLQSA-N. The full InChI is InChI=1S/C29H25ClFN3O6/c30-22-13-18(8-11-23(22)31)16-34-25(28(37)38)15-24(33-34)27(36)32-21(14-26(35)29(39)40)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,26,35H,12,14,16H2,(H,32,36)(H,37,38)(H,39,40)/t21-,26?/m1/s1.

What are the key properties of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 565.99 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).