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

C26H32ClF6N3O3S — CID 146287391

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

4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 146287391) has the molecular formula C26H32ClF6N3O3S and a molecular weight of 616.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 146287391
• Molecular Formula: C26H32ClF6N3O3S
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.18
• IUPAC Name: 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H32ClF6N3O3S/c1-5-36-22(18-11-8-16(12-19(18)25(28,29)30)13-24(2,3)26(31,32)33)20(27)21(35-36)23(37)34-14-15-6-9-17(10-7-15)40(4,38)39/h8,11-12,15,17H,5-7,9-10,13-14H2,1-4H3,(H,34,37)
• InChIKey: RWFZNAQYVOOHLW-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.07
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 146287391) is 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is RWFZNAQYVOOHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF6N3O3S/c1-5-36-22(18-11-8-16(12-19(18)25(28,29)30)13-24(2,3)26(31,32)33)20(27)21(35-36)23(37)34-14-15-6-9-17(10-7-15)40(4,38)39/h8,11-12,15,17H,5-7,9-10,13-14H2,1-4H3,(H,34,37).

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

4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 616.07 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).