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

C25H33ClF3N3O5S — CID 146287358

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

4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide (PubChem CID 146287358) has the molecular formula C25H33ClF3N3O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 146287358
• Molecular Formula: C25H33ClF3N3O5S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C25H33ClF3N3O5S/c1-5-32-22(18-7-6-16(13-19(18)37-3)12-15(2)25(27,28)29)20(26)21(31-32)23(33)30-14-24(34)10-8-17(9-11-24)38(4,35)36/h6-7,13,15,17,34H,5,8-12,14H2,1-4H3,(H,30,33)/t15-,17?,24?/m1/s1
• InChIKey: SDDQJLBOAQMFJG-HAQQTFLXSA-N
• XLogP: 4.42
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide (CID 146287358) is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC.

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

The InChIKey is SDDQJLBOAQMFJG-HAQQTFLXSA-N. The full InChI is InChI=1S/C25H33ClF3N3O5S/c1-5-32-22(18-7-6-16(13-19(18)37-3)12-15(2)25(27,28)29)20(26)21(31-32)23(33)30-14-24(34)10-8-17(9-11-24)38(4,35)36/h6-7,13,15,17,34H,5,8-12,14H2,1-4H3,(H,30,33)/t15-,17?,24?/m1/s1.

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

4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 580.07 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).