1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide

C22H28F2N6OS — CID 55859051

About 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide

1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide (PubChem CID 55859051) has the molecular formula C22H28F2N6OS and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide
• PubChem CID: 55859051
• Molecular Formula: C22H28F2N6OS
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)c2c(C)nn(-c3ccc(F)cc3F)c2C)n1CC(C)C
• InChI: InChI=1S/C22H28F2N6OS/c1-13(2)12-29-19(26-27-22(29)32-5)7-6-10-25-21(31)20-14(3)28-30(15(20)4)18-9-8-16(23)11-17(18)24/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,25,31)
• InChIKey: NNAAZTRJKGKITO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide?

The IUPAC name of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide (CID 55859051) is 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide is CSc1nnc(CCCNC(=O)c2c(C)nn(-c3ccc(F)cc3F)c2C)n1CC(C)C.

What is the InChIKey of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide?

The InChIKey is NNAAZTRJKGKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6OS/c1-13(2)12-29-19(26-27-22(29)32-5)7-6-10-25-21(31)20-14(3)28-30(15(20)4)18-9-8-16(23)11-17(18)24/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,25,31).

What are the key properties of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide?

1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55859051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).