4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide

C33H39N3O3 — CID 135329951

About 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 135329951) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 135329951
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4ccn[nH]4)c3)CC2)cc1C
• InChI: InChI=1S/C33H39N3O3/c1-23-20-28(13-17-32(23)39-2)26-9-6-25(7-10-26)22-36(33(38)27-11-15-31(37)16-12-27)30-5-3-4-24(21-30)8-14-29-18-19-34-35-29/h3-5,13,17-21,25-27,31,37H,6-7,9-12,15-16,22H2,1-2H3,(H,34,35)
• InChIKey: WUEGYIZKCFWROK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (CID 135329951) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4ccn[nH]4)c3)CC2)cc1C.

What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is WUEGYIZKCFWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-23-20-28(13-17-32(23)39-2)26-9-6-25(7-10-26)22-36(33(38)27-11-15-31(37)16-12-27)30-5-3-4-24(21-30)8-14-29-18-19-34-35-29/h3-5,13,17-21,25-27,31,37H,6-7,9-12,15-16,22H2,1-2H3,(H,34,35).

What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).