N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

C26H38N4O3 — CID 156631746

About N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 156631746) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 156631746
• Molecular Formula: C26H38N4O3
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.29
• IUPAC Name: N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1c(C(NC(=O)c2ccon2)C2=CCC(C(C)(C)C)CC2)c(=O)n(C2CCCCC2)n1C
• InChI: InChI=1S/C26H38N4O3/c1-17-22(25(32)30(29(17)5)20-9-7-6-8-10-20)23(27-24(31)21-15-16-33-28-21)18-11-13-19(14-12-18)26(2,3)4/h11,15-16,19-20,23H,6-10,12-14H2,1-5H3,(H,27,31)
• InChIKey: NYJAPPFFTBKRSK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide (CID 156631746) is N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1c(C(NC(=O)c2ccon2)C2=CCC(C(C)(C)C)CC2)c(=O)n(C2CCCCC2)n1C.

What is the InChIKey of N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is NYJAPPFFTBKRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17-22(25(32)30(29(17)5)20-9-7-6-8-10-20)23(27-24(31)21-15-16-33-28-21)18-11-13-19(14-12-18)26(2,3)4/h11,15-16,19-20,23H,6-10,12-14H2,1-5H3,(H,27,31).

What are the key properties of N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?

N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 156631746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).