N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide

C35H48N4O4 — CID 122414317

About N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide

N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 122414317) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
• PubChem CID: 122414317
• Molecular Formula: C35H48N4O4
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.37
• IUPAC Name: N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
• SMILES: CCCCNC(=O)CC(NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1)C(C)C
• InChI: InChI=1S/C35H48N4O4/c1-5-6-20-36-33(40)22-28(25(2)3)37-35(41)29-21-30(39(38-29)23-26-14-9-7-10-15-26)34-31(42-4)18-13-19-32(34)43-24-27-16-11-8-12-17-27/h8,11-13,16-19,21,25-26,28H,5-7,9-10,14-15,20,22-24H2,1-4H3,(H,36,40)(H,37,41)
• InChIKey: ZKJWQIVMBHGVLQ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?

The IUPAC name of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide (CID 122414317) is N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide is CCCCNC(=O)CC(NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1)C(C)C.

What is the InChIKey of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?

The InChIKey is ZKJWQIVMBHGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-5-6-20-36-33(40)22-28(25(2)3)37-35(41)29-21-30(39(38-29)23-26-14-9-7-10-15-26)34-31(42-4)18-13-19-32(34)43-24-27-16-11-8-12-17-27/h8,11-13,16-19,21,25-26,28H,5-7,9-10,14-15,20,22-24H2,1-4H3,(H,36,40)(H,37,41).

What are the key properties of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?

N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 588.79 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122414317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).