1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea

C24H23F3N4O — CID 26743422

About 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea

1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea (PubChem CID 26743422) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
• PubChem CID: 26743422
• Molecular Formula: C24H23F3N4O
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.18
• IUPAC Name: 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
• SMILES: Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C24H23F3N4O/c1-15-22(16(2)31(30-15)21-12-9-18(10-13-21)24(25,26)27)17-8-11-20(14-17)29-23(32)28-19-6-4-3-5-7-19/h3-13,17,20H,14H2,1-2H3,(H2,28,29,32)/t17-,20-/m1/s1
• InChIKey: BPLQIJSMIBHDDW-YLJYHZDGSA-N
• XLogP: 5.74
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?

The IUPAC name of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea (CID 26743422) is 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea.

What is the SMILES notation for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?

The canonical SMILES for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)C1.

What is the InChIKey of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?

The InChIKey is BPLQIJSMIBHDDW-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H23F3N4O/c1-15-22(16(2)31(30-15)21-12-9-18(10-13-21)24(25,26)27)17-8-11-20(14-17)29-23(32)28-19-6-4-3-5-7-19/h3-13,17,20H,14H2,1-2H3,(H2,28,29,32)/t17-,20-/m1/s1.

What are the key properties of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?

1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea has a molecular weight of 440.47 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea is sourced from PubChem (CID 26743422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).