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

C25H27ClFN3O5 — CID 71257645

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

3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71257645) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 71257645
• Molecular Formula: C25H27ClFN3O5
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.16
• IUPAC Name: 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)C(C)(O)COc1cc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nn1-c1ccccc1F
• InChI: InChI=1S/C25H27ClFN3O5/c1-15(2)25(3,34)14-35-22-12-20(29-30(22)21-11-7-6-10-18(21)27)24(33)28-19(13-23(31)32)16-8-4-5-9-17(16)26/h4-12,15,19,34H,13-14H2,1-3H3,(H,28,33)(H,31,32)
• InChIKey: WTNOMFCBXUWOLH-UHFFFAOYSA-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 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid (CID 71257645) is 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid is CC(C)C(C)(O)COc1cc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nn1-c1ccccc1F.

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

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

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

3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(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 3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).