1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea

C26H36N4O — CID 162918310

About 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea

1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 162918310) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea
• PubChem CID: 162918310
• Molecular Formula: C26H36N4O
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.29
• IUPAC Name: 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea
• SMILES: Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)C1
• InChI: InChI=1S/C26H36N4O/c1-17(2)20-11-14-24(15-12-20)30-19(4)25(18(3)29-30)21-10-13-23(16-21)28-26(31)27-22-8-6-5-7-9-22/h10-15,17,21-23H,5-9,16H2,1-4H3,(H2,27,28,31)/t21-,23+/m0/s1
• InChIKey: JGKWYIAGDVAHKD-JTHBVZDNSA-N
• XLogP: 5.66
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	5.66
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-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 162918310) is 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea is Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)C1.

What is the InChIKey of 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea?

The InChIKey is JGKWYIAGDVAHKD-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H36N4O/c1-17(2)20-11-14-24(15-12-20)30-19(4)25(18(3)29-30)21-10-13-23(16-21)28-26(31)27-22-8-6-5-7-9-22/h10-15,17,21-23H,5-9,16H2,1-4H3,(H2,27,28,31)/t21-,23+/m0/s1.

What are the key properties of 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea?

1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 420.60 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 162918310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).