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

C31H35N5O3 — CID 1056395

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

2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 1056395) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
• PubChem CID: 1056395
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
• SMILES: COc1cccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)Cc2ccccc2)c1
• InChI: InChI=1S/C31H35N5O3/c1-22-14-16-25(17-15-22)36-28(19-27(34-36)31(2,3)4)33-29(37)21-35(20-23-10-7-6-8-11-23)30(38)32-24-12-9-13-26(18-24)39-5/h6-19H,20-21H2,1-5H3,(H,32,38)(H,33,37)
• InChIKey: AGWDHDUVIBZFBX-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (CID 1056395) is 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is COc1cccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)Cc2ccccc2)c1.

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

The InChIKey is AGWDHDUVIBZFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-22-14-16-25(17-15-22)36-28(19-27(34-36)31(2,3)4)33-29(37)21-35(20-23-10-7-6-8-11-23)30(38)32-24-12-9-13-26(18-24)39-5/h6-19H,20-21H2,1-5H3,(H,32,38)(H,33,37).

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

2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 1056395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).