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

C28H37N5O3 — CID 3943459

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

2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 3943459) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
• PubChem CID: 3943459
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C28H37N5O3/c1-7-8-16-32(27(35)29-21-12-14-23(36-6)15-13-21)19-26(34)30-25-18-24(28(3,4)5)31-33(25)22-11-9-10-20(2)17-22/h9-15,17-18H,7-8,16,19H2,1-6H3,(H,29,35)(H,30,34)
• InChIKey: HOECGEBOVLIVBO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (CID 3943459) is 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(OC)cc1.

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

The InChIKey is HOECGEBOVLIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-7-8-16-32(27(35)29-21-12-14-23(36-6)15-13-21)19-26(34)30-25-18-24(28(3,4)5)31-33(25)22-11-9-10-20(2)17-22/h9-15,17-18H,7-8,16,19H2,1-6H3,(H,29,35)(H,30,34).

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

2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3943459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).