1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide

C₂₂H₂₀ClF₄N₃O — CID 155511620

About 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide (PubChem CID 155511620) has the molecular formula C₂₂H₂₀ClF₄N₃O and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide
• PubChem CID: 155511620
• Molecular Formula: C₂₂H₂₀ClF₄N₃O
• Molecular Weight: 453.87 g/mol
• Exact Mass: 453.12
• IUPAC Name: 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide
• SMILES: CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C22H20ClF4N3O/c1-3-5-19(16-6-4-7-18(20(16)24)22(25,26)27)29-21(31)17-12-28-30(13(17)2)15-10-8-14(23)9-11-15/h4,6-12,19H,3,5H2,1-2H3,(H,29,31)/t19-/m0/s1
• InChIKey: RNNMEBBKOGVZAZ-IBGZPJMESA-N
• XLogP: 6.26
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.87
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide (CID 155511620) is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide is CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?

The InChIKey is RNNMEBBKOGVZAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClF4N3O/c1-3-5-19(16-6-4-7-18(20(16)24)22(25,26)27)29-21(31)17-12-28-30(13(17)2)15-10-8-14(23)9-11-15/h4,6-12,19H,3,5H2,1-2H3,(H,29,31)/t19-/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?

1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155511620 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.