N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C24H21F5N6O2 — CID 67556562

About N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 67556562) has the molecular formula C24H21F5N6O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 67556562
• Molecular Formula: C24H21F5N6O2
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)NC(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)cnn1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H21F5N6O2/c1-14-19(10-31-35(14)18-6-3-16(4-7-18)24(27,28)29)22(36)33-15(2)23(37,11-34-13-30-12-32-34)20-8-5-17(25)9-21(20)26/h3-10,12-13,15,37H,11H2,1-2H3,(H,33,36)
• InChIKey: WZYYPYJOBHBLDG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 67556562) is N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)NC(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)cnn1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The InChIKey is WZYYPYJOBHBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O2/c1-14-19(10-31-35(14)18-6-3-16(4-7-18)24(27,28)29)22(36)33-15(2)23(37,11-34-13-30-12-32-34)20-8-5-17(25)9-21(20)26/h3-10,12-13,15,37H,11H2,1-2H3,(H,33,36).

What are the key properties of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 67556562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).