2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C29H38N6O4 — CID 46084305

About 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 46084305) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 46084305
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)c3cc(C)nn3C(C)(C)C)CC2)cc1OC
• InChI: InChI=1S/C29H38N6O4/c1-20-18-23(35(32-20)29(2,3)4)28(37)34-16-14-33(15-17-34)26-22(8-7-12-30-26)27(36)31-13-11-21-9-10-24(38-5)25(19-21)39-6/h7-10,12,18-19H,11,13-17H2,1-6H3,(H,31,36)
• InChIKey: UFWQKUJIAFFNLC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 46084305) is 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)c3cc(C)nn3C(C)(C)C)CC2)cc1OC.

What is the InChIKey of 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is UFWQKUJIAFFNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-20-18-23(35(32-20)29(2,3)4)28(37)34-16-14-33(15-17-34)26-22(8-7-12-30-26)27(36)31-13-11-21-9-10-24(38-5)25(19-21)39-6/h7-10,12,18-19H,11,13-17H2,1-6H3,(H,31,36).

What are the key properties of 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).