N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide

C17H14ClF3N4OS — CID 87147773

About N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide

N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide (PubChem CID 87147773) has the molecular formula C17H14ClF3N4OS and a molecular weight of 414.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide
• PubChem CID: 87147773
• Molecular Formula: C17H14ClF3N4OS
• Molecular Weight: 414.84 g/mol
• Exact Mass: 414.05
• IUPAC Name: N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide
• SMILES: CC(C)n1nc(C(F)(F)F)cc1-c1cnc(N(C=O)c2ccccc2Cl)s1
• InChI: InChI=1S/C17H14ClF3N4OS/c1-10(2)25-13(7-15(23-25)17(19,20)21)14-8-22-16(27-14)24(9-26)12-6-4-3-5-11(12)18/h3-10H,1-2H3
• InChIKey: HQPURAJMIHTAMI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.84
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?

The IUPAC name of N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide (CID 87147773) is N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide.

What is the SMILES notation for N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?

The canonical SMILES for N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide is CC(C)n1nc(C(F)(F)F)cc1-c1cnc(N(C=O)c2ccccc2Cl)s1.

What is the InChIKey of N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?

The InChIKey is HQPURAJMIHTAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4OS/c1-10(2)25-13(7-15(23-25)17(19,20)21)14-8-22-16(27-14)24(9-26)12-6-4-3-5-11(12)18/h3-10H,1-2H3.

What are the key properties of N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?

N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide has a molecular weight of 414.84 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide is sourced from PubChem (CID 87147773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).