5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide

C25H38N4O4 — CID 118568485

About 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide (PubChem CID 118568485) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide
• PubChem CID: 118568485
• Molecular Formula: C25H38N4O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.29
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide
• SMILES: CCC(C)Cn1nc(C(=O)N[C@H](CC(=O)NC)CC(C)C)cc1-c1c(OC)cccc1OC
• InChI: InChI=1S/C25H38N4O4/c1-8-17(4)15-29-20(24-21(32-6)10-9-11-22(24)33-7)14-19(28-29)25(31)27-18(12-16(2)3)13-23(30)26-5/h9-11,14,16-18H,8,12-13,15H2,1-7H3,(H,26,30)(H,27,31)/t17?,18-/m0/s1
• InChIKey: SLDOOWXPDAAAPR-ZVAWYAOSSA-N
• XLogP: 3.89
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide (CID 118568485) is 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide is CCC(C)Cn1nc(C(=O)N[C@H](CC(=O)NC)CC(C)C)cc1-c1c(OC)cccc1OC.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide?

The InChIKey is SLDOOWXPDAAAPR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-8-17(4)15-29-20(24-21(32-6)10-9-11-22(24)33-7)14-19(28-29)25(31)27-18(12-16(2)3)13-23(30)26-5/h9-11,14,16-18H,8,12-13,15H2,1-7H3,(H,26,30)(H,27,31)/t17?,18-/m0/s1.

What are the key properties of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide?

5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 118568485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).