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

C25H27F2N3O5 — CID 71258039

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

3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71258039) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 71258039
• Molecular Formula: C25H27F2N3O5
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)[C@](C)(O)COc1cc(C(=O)NC(CC(=O)O)c2cccc(F)c2)nn1-c1ccccc1F
• InChI: InChI=1S/C25H27F2N3O5/c1-15(2)25(3,34)14-35-22-12-20(29-30(22)21-10-5-4-9-18(21)27)24(33)28-19(13-23(31)32)16-7-6-8-17(26)11-16/h4-12,15,19,34H,13-14H2,1-3H3,(H,28,33)(H,31,32)/t19?,25-/m1/s1
• InChIKey: YSVNMTBETKBQAP-OPEAARRCSA-N
• XLogP: 3.88
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 71258039) is 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CC(C)[C@](C)(O)COc1cc(C(=O)NC(CC(=O)O)c2cccc(F)c2)nn1-c1ccccc1F.

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

The InChIKey is YSVNMTBETKBQAP-OPEAARRCSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-15(2)25(3,34)14-35-22-12-20(29-30(22)21-10-5-4-9-18(21)27)24(33)28-19(13-23(31)32)16-7-6-8-17(26)11-16/h4-12,15,19,34H,13-14H2,1-3H3,(H,28,33)(H,31,32)/t19?,25-/m1/s1.

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

3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 487.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71258039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).