N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

C30H46N4O5 — CID 139375104

About N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 139375104) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 139375104
• Molecular Formula: C30H46N4O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.35
• IUPAC Name: N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: COCCNC(=O)CC(CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
• InChI: InChI=1S/C30H46N4O5/c1-21(2)20-34-25(29-26(38-4)12-9-13-27(29)39-5)19-24(33-34)30(36)32-23(18-28(35)31-16-17-37-3)15-14-22-10-7-6-8-11-22/h9,12-13,19,21-23H,6-8,10-11,14-18,20H2,1-5H3,(H,31,35)(H,32,36)
• InChIKey: OWXDHAZXTAKQHA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 139375104) is N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is COCCNC(=O)CC(CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.

What is the InChIKey of N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is OWXDHAZXTAKQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-21(2)20-34-25(29-26(38-4)12-9-13-27(29)39-5)19-24(33-34)30(36)32-23(18-28(35)31-16-17-37-3)15-14-22-10-7-6-8-11-22/h9,12-13,19,21-23H,6-8,10-11,14-18,20H2,1-5H3,(H,31,35)(H,32,36).

What are the key properties of N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 4.83, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 139375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).