N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide

C30H38ClN5O2 — CID 4531396

About N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide (PubChem CID 4531396) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide
• PubChem CID: 4531396
• Molecular Formula: C30H38ClN5O2
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide
• SMILES: CC(C)(C)c1cc(NC(=O)CN(CCc2ccccc2)C(=O)NC2CCCCC2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C30H38ClN5O2/c1-30(2,3)26-20-27(36(34-26)25-17-11-10-16-24(25)31)33-28(37)21-35(19-18-22-12-6-4-7-13-22)29(38)32-23-14-8-5-9-15-23/h4,6-7,10-13,16-17,20,23H,5,8-9,14-15,18-19,21H2,1-3H3,(H,32,38)(H,33,37)
• InChIKey: MWZNZQDISDJQPL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide (CID 4531396) is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide is CC(C)(C)c1cc(NC(=O)CN(CCc2ccccc2)C(=O)NC2CCCCC2)n(-c2ccccc2Cl)n1.

What is the InChIKey of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide?

The InChIKey is MWZNZQDISDJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-30(2,3)26-20-27(36(34-26)25-17-11-10-16-24(25)31)33-28(37)21-35(19-18-22-12-6-4-7-13-22)29(38)32-23-14-8-5-9-15-23/h4,6-7,10-13,16-17,20,23H,5,8-9,14-15,18-19,21H2,1-3H3,(H,32,38)(H,33,37).

What are the key properties of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide?

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide has a molecular weight of 536.12 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 4531396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).