2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide

C29H39N5O3 — CID 3948788

About 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide

2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide (PubChem CID 3948788) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
• PubChem CID: 3948788
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C29H39N5O3/c1-8-9-16-33(28(36)30-22-11-10-20(2)21(3)17-22)19-27(35)31-26-18-25(29(4,5)6)32-34(26)23-12-14-24(37-7)15-13-23/h10-15,17-18H,8-9,16,19H2,1-7H3,(H,30,36)(H,31,35)
• InChIKey: LQTVZPNZQNAGEY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide (CID 3948788) is 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?

The InChIKey is LQTVZPNZQNAGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-8-9-16-33(28(36)30-22-11-10-20(2)21(3)17-22)19-27(35)31-26-18-25(29(4,5)6)32-34(26)23-12-14-24(37-7)15-13-23/h10-15,17-18H,8-9,16,19H2,1-7H3,(H,30,36)(H,31,35).

What are the key properties of 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?

2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide has a molecular weight of 505.66 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3948788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).