2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C30H33N5O2 — CID 1056538

About 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 1056538) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
• PubChem CID: 1056538
• Molecular Formula: C30H33N5O2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.26
• IUPAC Name: 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
• SMILES: Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)NCc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C30H33N5O2/c1-21(2)34(30(37)31-19-24-11-7-5-8-12-24)20-27(36)32-29-28(25-13-9-6-10-14-25)23(4)33-35(29)26-17-15-22(3)16-18-26/h5-18,21H,19-20H2,1-4H3,(H,31,37)(H,32,36)
• InChIKey: ACEFQXMFOXOGID-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

The IUPAC name of 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 1056538) is 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

The canonical SMILES for 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)NCc2ccccc2)C(C)C)cc1.

What is the InChIKey of 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

The InChIKey is ACEFQXMFOXOGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-21(2)34(30(37)31-19-24-11-7-5-8-12-24)20-27(36)32-29-28(25-13-9-6-10-14-25)23(4)33-35(29)26-17-15-22(3)16-18-26/h5-18,21H,19-20H2,1-4H3,(H,31,37)(H,32,36).

What are the key properties of 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 495.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 1056538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).