2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

C31H33Cl2N5O2 — CID 4552308

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

2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 4552308) has the molecular formula C31H33Cl2N5O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• PubChem CID: 4552308
• Molecular Formula: C31H33Cl2N5O2
• Molecular Weight: 578.54 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• SMILES: Cc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)c(Cl)c2)Cc2ccccc2)c(C)c1
• InChI: InChI=1S/C31H33Cl2N5O2/c1-20-11-14-26(21(2)15-20)34-30(40)37(18-22-9-7-6-8-10-22)19-29(39)35-28-17-27(31(3,4)5)36-38(28)23-12-13-24(32)25(33)16-23/h6-17H,18-19H2,1-5H3,(H,34,40)(H,35,39)
• InChIKey: MEVVNJQDWCVTPN-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 4552308) is 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is Cc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)c(Cl)c2)Cc2ccccc2)c(C)c1.

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

The InChIKey is MEVVNJQDWCVTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2/c1-20-11-14-26(21(2)15-20)34-30(40)37(18-22-9-7-6-8-10-22)19-29(39)35-28-17-27(31(3,4)5)36-38(28)23-12-13-24(32)25(33)16-23/h6-17H,18-19H2,1-5H3,(H,34,40)(H,35,39).

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

2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 578.54 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4552308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).