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

C₂₇H₃₂FN₃O₅ — CID 71257748

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

3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 71257748) has the molecular formula C₂₇H₃₂FN₃O₅ and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 71257748
• Molecular Formula: C₂₇H₃₂FN₃O₅
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.23
• IUPAC Name: 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)c2cc(OCC(C)(O)C(C)(C)C)n(-c3ccccc3F)n2)c1
• InChI: InChI=1S/C27H32FN3O5/c1-17-9-8-10-18(13-17)20(15-24(32)33)29-25(34)21-14-23(36-16-27(5,35)26(2,3)4)31(30-21)22-12-7-6-11-19(22)28/h6-14,20,35H,15-16H2,1-5H3,(H,29,34)(H,32,33)
• InChIKey: BQMZPYXFKNHICA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 71257748) is 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)c2cc(OCC(C)(O)C(C)(C)C)n(-c3ccccc3F)n2)c1.

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

The InChIKey is BQMZPYXFKNHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-17-9-8-10-18(13-17)20(15-24(32)33)29-25(34)21-14-23(36-16-27(5,35)26(2,3)4)31(30-21)22-12-7-6-11-19(22)28/h6-14,20,35H,15-16H2,1-5H3,(H,29,34)(H,32,33).

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

3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 497.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 71257748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71257748 — identifiers, structure, computed properties (public domain)

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