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

C25H31ClF5N3O2 — CID 158708473

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 158708473) has the molecular formula C25H31ClF5N3O2 and a molecular weight of 535.99 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 158708473
• Molecular Formula: C25H31ClF5N3O2
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C25H31ClF5N3O2/c1-4-34-22(20(26)21(33-34)23(35)32-13-16-7-5-14(2)6-8-16)18-10-9-17(11-15(3)25(29,30)31)12-19(18)36-24(27)28/h9-10,12,14-16,24H,4-8,11,13H2,1-3H3,(H,32,35)
• InChIKey: XAMAKFHDTGKASQ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 158708473) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC(F)F.

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

The InChIKey is XAMAKFHDTGKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF5N3O2/c1-4-34-22(20(26)21(33-34)23(35)32-13-16-7-5-14(2)6-8-16)18-10-9-17(11-15(3)25(29,30)31)12-19(18)36-24(27)28/h9-10,12,14-16,24H,4-8,11,13H2,1-3H3,(H,32,35).

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 535.99 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 158708473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).