2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

C31H35N5O4 — CID 3544759

About 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 3544759) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
• PubChem CID: 3544759
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
• SMILES: COc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)Cc2ccccc2)c(OC)c1
• InChI: InChI=1S/C31H35N5O4/c1-31(2,3)27-19-28(36(34-27)23-14-10-7-11-15-23)33-29(37)21-35(20-22-12-8-6-9-13-22)30(38)32-25-17-16-24(39-4)18-26(25)40-5/h6-19H,20-21H2,1-5H3,(H,32,38)(H,33,37)
• InChIKey: DKINJLATCIANAU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (CID 3544759) is 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

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

The canonical SMILES for 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is COc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)Cc2ccccc2)c(OC)c1.

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

The InChIKey is DKINJLATCIANAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-31(2,3)27-19-28(36(34-27)23-14-10-7-11-15-23)33-29(37)21-35(20-22-12-8-6-9-13-22)30(38)32-25-17-16-24(39-4)18-26(25)40-5/h6-19H,20-21H2,1-5H3,(H,32,38)(H,33,37).

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

2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 3544759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).