5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

C21H17ClF4N6O2 — CID 19413883

About 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19413883) has the molecular formula C21H17ClF4N6O2 and a molecular weight of 496.85 g/mol. Its IUPAC name is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• PubChem CID: 19413883
• Molecular Formula: C21H17ClF4N6O2
• Molecular Weight: 496.85 g/mol
• Exact Mass: 496.10
• IUPAC Name: 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• SMILES: Cc1cccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C(F)F)c(Cl)c4C(F)F)o3)n2)c1
• InChI: InChI=1S/C21H17ClF4N6O2/c1-11-3-2-4-12(7-11)8-31-10-27-21(30-31)28-20(33)14-6-5-13(34-14)9-32-17(19(25)26)15(22)16(29-32)18(23)24/h2-7,10,18-19H,8-9H2,1H3,(H,28,30,33)
• InChIKey: MKBNEFUQERSHQN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.85
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19413883) is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The canonical SMILES for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C(F)F)c(Cl)c4C(F)F)o3)n2)c1.

What is the InChIKey of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The InChIKey is MKBNEFUQERSHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N6O2/c1-11-3-2-4-12(7-11)8-31-10-27-21(30-31)28-20(33)14-6-5-13(34-14)9-32-17(19(25)26)15(22)16(29-32)18(23)24/h2-7,10,18-19H,8-9H2,1H3,(H,28,30,33).

What are the key properties of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 496.85 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19413883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).