5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C24H21ClN4O5 — CID 19448450

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19448450) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19448450
• Molecular Formula: C24H21ClN4O5
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.12
• IUPAC Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H21ClN4O5/c1-14-6-4-5-7-21(14)34-20-11-17(10-18(12-20)29(31)32)26-24(30)22-9-8-19(33-22)13-28-16(3)23(25)15(2)27-28/h4-12H,13H2,1-3H3,(H,26,30)
• InChIKey: TZPOENQPOMHHSV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	6.06
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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19448450) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc([N+](=O)[O-])c1.

What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is TZPOENQPOMHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-14-6-4-5-7-21(14)34-20-11-17(10-18(12-20)29(31)32)26-24(30)22-9-8-19(33-22)13-28-16(3)23(25)15(2)27-28/h4-12H,13H2,1-3H3,(H,26,30).

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

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 6.06, 7 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-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19448450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).