4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H32ClF4N3O — CID 153296231

About 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296231) has the molecular formula C25H32ClF4N3O and a molecular weight of 502.00 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 153296231
• Molecular Formula: C25H32ClF4N3O
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1F
• InChI: InChI=1S/C25H32ClF4N3O/c1-5-33-22(18-11-10-17(12-19(18)27)13-24(3,4)25(28,29)30)20(26)21(32-33)23(34)31-14-16-8-6-15(2)7-9-16/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,31,34)
• InChIKey: FMMBOKDJSURGTR-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296231) is 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1F.

What is the InChIKey of 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is FMMBOKDJSURGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF4N3O/c1-5-33-22(18-11-10-17(12-19(18)27)13-24(3,4)25(28,29)30)20(26)21(32-33)23(34)31-14-16-8-6-15(2)7-9-16/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,31,34).

What are the key properties of 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-5-[2-fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).