5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C25H20F4N4O5 — CID 19468053

About 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19468053) has the molecular formula C25H20F4N4O5 and a molecular weight of 532.45 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19468053
• Molecular Formula: C25H20F4N4O5
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.14
• IUPAC Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)c3ccc(Cn4nc(C(F)F)cc4C(F)F)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C25H20F4N4O5/c1-13-3-4-14(2)22(7-13)38-18-9-15(8-16(10-18)33(35)36)30-25(34)21-6-5-17(37-21)12-32-20(24(28)29)11-19(31-32)23(26)27/h3-11,23-24H,12H2,1-2H3,(H,30,34)
• InChIKey: SPNCMBXHNVKYIX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19468053) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3ccc(Cn4nc(C(F)F)cc4C(F)F)o3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is SPNCMBXHNVKYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O5/c1-13-3-4-14(2)22(7-13)38-18-9-15(8-16(10-18)33(35)36)30-25(34)21-6-5-17(37-21)12-32-20(24(28)29)11-19(31-32)23(26)27/h3-11,23-24H,12H2,1-2H3,(H,30,34).

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

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 532.45 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19468053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).