2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C29H30ClN5O2 — CID 4043901

About 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 4043901) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
• PubChem CID: 4043901
• Molecular Formula: C29H30ClN5O2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
• SMILES: Cc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(C(=O)Nc1cccc(Cl)c1)C(C)C
• InChI: InChI=1S/C29H30ClN5O2/c1-19(2)34(29(37)31-24-15-10-14-23(30)17-24)18-26(36)32-28-27(22-12-6-5-7-13-22)21(4)33-35(28)25-16-9-8-11-20(25)3/h5-17,19H,18H2,1-4H3,(H,31,37)(H,32,36)
• InChIKey: GEGLZPISBZSQSZ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 4043901) is 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is Cc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(C(=O)Nc1cccc(Cl)c1)C(C)C.

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

The InChIKey is GEGLZPISBZSQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-19(2)34(29(37)31-24-15-10-14-23(30)17-24)18-26(36)32-28-27(22-12-6-5-7-13-22)21(4)33-35(28)25-16-9-8-11-20(25)3/h5-17,19H,18H2,1-4H3,(H,31,37)(H,32,36).

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

2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 516.05 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4043901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).