5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C25H23N5O7 — CID 4765802

About 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 4765802) has the molecular formula C25H23N5O7 and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 4765802
• Molecular Formula: C25H23N5O7
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.16
• IUPAC Name: 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cc(C)cc(Oc2cc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C25H23N5O7/c1-14-7-15(2)9-21(8-14)36-22-11-18(10-19(12-22)29(32)33)26-25(31)23-6-5-20(37-23)13-28-17(4)24(30(34)35)16(3)27-28/h5-12H,13H2,1-4H3,(H,26,31)
• InChIKey: XJMBGKHVYNUKLO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 155.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 4765802) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cc(C)cc(Oc2cc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is XJMBGKHVYNUKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O7/c1-14-7-15(2)9-21(8-14)36-22-11-18(10-19(12-22)29(32)33)26-25(31)23-6-5-20(37-23)13-28-17(4)24(30(34)35)16(3)27-28/h5-12H,13H2,1-4H3,(H,26,31).

What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 505.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 4765802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).