2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C29H28N6O2 — CID 42736028

About 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 42736028) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
• PubChem CID: 42736028
• Molecular Formula: C29H28N6O2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
• SMILES: CCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)C(=O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C29H28N6O2/c1-4-34(29(37)31-24-15-10-12-22(17-24)18-30)19-26(36)32-28-27(23-13-6-5-7-14-23)21(3)33-35(28)25-16-9-8-11-20(25)2/h5-17H,4,19H2,1-3H3,(H,31,37)(H,32,36)
• InChIKey: WYRWHXWMBODVPQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

The IUPAC name of 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 42736028) is 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

The canonical SMILES for 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is CCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)C(=O)Nc1cccc(C#N)c1.

What is the InChIKey of 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

The InChIKey is WYRWHXWMBODVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-4-34(29(37)31-24-15-10-12-22(17-24)18-30)19-26(36)32-28-27(23-13-6-5-7-14-23)21(3)33-35(28)25-16-9-8-11-20(25)2/h5-17H,4,19H2,1-3H3,(H,31,37)(H,32,36).

What are the key properties of 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?

2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 42736028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).