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

C27H33Cl2N5O3 — CID 3988030

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

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 3988030) has the molecular formula C27H33Cl2N5O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
• PubChem CID: 3988030
• Molecular Formula: C27H33Cl2N5O3
• Molecular Weight: 546.50 g/mol
• Exact Mass: 545.20
• IUPAC Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
• SMILES: COc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)c(Cl)c2)CC(C)C)cc1
• InChI: InChI=1S/C27H33Cl2N5O3/c1-17(2)15-33(26(36)30-18-7-10-20(37-6)11-8-18)16-25(35)31-24-14-23(27(3,4)5)32-34(24)19-9-12-21(28)22(29)13-19/h7-14,17H,15-16H2,1-6H3,(H,30,36)(H,31,35)
• InChIKey: SCJHIAYWWDTMRO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 3988030) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

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

The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is COc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)c(Cl)c2)CC(C)C)cc1.

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

The InChIKey is SCJHIAYWWDTMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3/c1-17(2)15-33(26(36)30-18-7-10-20(37-6)11-8-18)16-25(35)31-24-14-23(27(3,4)5)32-34(24)19-9-12-21(28)22(29)13-19/h7-14,17H,15-16H2,1-6H3,(H,30,36)(H,31,35).

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

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 546.50 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 3988030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).