N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide

C27H33ClFN5O2 — CID 4531392

About N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide (PubChem CID 4531392) has the molecular formula C27H33ClFN5O2 and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
• PubChem CID: 4531392
• Molecular Formula: C27H33ClFN5O2
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
• SMILES: CC(C)CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C27H33ClFN5O2/c1-18(2)13-14-33(26(36)30-21-8-6-7-20(29)15-21)17-25(35)31-24-16-23(27(3,4)5)32-34(24)22-11-9-19(28)10-12-22/h6-12,15-16,18H,13-14,17H2,1-5H3,(H,30,36)(H,31,35)
• InChIKey: LCCJZQFVLRFKGN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide (CID 4531392) is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide is CC(C)CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1.

What is the InChIKey of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?

The InChIKey is LCCJZQFVLRFKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O2/c1-18(2)13-14-33(26(36)30-21-8-6-7-20(29)15-21)17-25(35)31-24-16-23(27(3,4)5)32-34(24)22-11-9-19(28)10-12-22/h6-12,15-16,18H,13-14,17H2,1-5H3,(H,30,36)(H,31,35).

What are the key properties of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide has a molecular weight of 514.05 g/mol, XLogP of 6.48, 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-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide is sourced from PubChem (CID 4531392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).