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

C25H33ClF3N3O4S — CID 146287583

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

4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287583) has the molecular formula C25H33ClF3N3O4S and a molecular weight of 564.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146287583
• Molecular Formula: C25H33ClF3N3O4S
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.18
• IUPAC Name: 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C25H33ClF3N3O4S/c1-5-32-23(19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29)21(26)22(31-32)24(33)30-14-16-6-9-18(10-7-16)37(4,34)35/h8,11,13,15-16,18H,5-7,9-10,12,14H2,1-4H3,(H,30,33)
• InChIKey: NSKKKYFGRDTYQB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287583) is 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

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

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

The InChIKey is NSKKKYFGRDTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N3O4S/c1-5-32-23(19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29)21(26)22(31-32)24(33)30-14-16-6-9-18(10-7-16)37(4,34)35/h8,11,13,15-16,18H,5-7,9-10,12,14H2,1-4H3,(H,30,33).

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

4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 564.07 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).