N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide

C20H20ClF3N6O2 — CID 156798114

About N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide

N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 156798114) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 156798114
• Molecular Formula: C20H20ClF3N6O2
• Molecular Weight: 468.87 g/mol
• Exact Mass: 468.13
• IUPAC Name: N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide
• SMILES: Cc1cc(CNC(=O)Cn2nc(-c3cnn(CC(F)(F)F)c3)n(C3CC3)c2=O)ccc1Cl
• InChI: InChI=1S/C20H20ClF3N6O2/c1-12-6-13(2-5-16(12)21)7-25-17(31)10-29-19(32)30(15-3-4-15)18(27-29)14-8-26-28(9-14)11-20(22,23)24/h2,5-6,8-9,15H,3-4,7,10-11H2,1H3,(H,25,31)
• InChIKey: YWBIUEHDRHVVFC-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.87
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide (CID 156798114) is N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide is Cc1cc(CNC(=O)Cn2nc(-c3cnn(CC(F)(F)F)c3)n(C3CC3)c2=O)ccc1Cl.

What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide?

The InChIKey is YWBIUEHDRHVVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-12-6-13(2-5-16(12)21)7-25-17(31)10-29-19(32)30(15-3-4-15)18(27-29)14-8-26-28(9-14)11-20(22,23)24/h2,5-6,8-9,15H,3-4,7,10-11H2,1H3,(H,25,31).

What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide?

N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 468.87 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 156798114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).