N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

C30H48N4O4 — CID 146176347

About N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 146176347) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 146176347
• Molecular Formula: C30H48N4O4
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.37
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: COCCN(C)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
• InChI: InChI=1S/C30H48N4O4/c1-22(2)20-34-26(29-27(37-5)13-10-14-28(29)38-6)19-25(32-34)30(35)31-24(21-33(3)17-18-36-4)16-15-23-11-8-7-9-12-23/h10,13-14,19,22-24H,7-9,11-12,15-18,20-21H2,1-6H3,(H,31,35)/t24-/m0/s1
• InChIKey: PBJHQNQMMNAMPA-DEOSSOPVSA-N
• XLogP: 5.26
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 146176347) is N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is COCCN(C)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.

What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is PBJHQNQMMNAMPA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H48N4O4/c1-22(2)20-34-26(29-27(37-5)13-10-14-28(29)38-6)19-25(32-34)30(35)31-24(21-33(3)17-18-36-4)16-15-23-11-8-7-9-12-23/h10,13-14,19,22-24H,7-9,11-12,15-18,20-21H2,1-6H3,(H,31,35)/t24-/m0/s1.

What are the key properties of N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 146176347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).