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

C23H19ClN4O4 — CID 19617378

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

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide (PubChem CID 19617378) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide
• PubChem CID: 19617378
• Molecular Formula: C23H19ClN4O4
• Molecular Weight: 450.88 g/mol
• Exact Mass: 450.11
• IUPAC Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)o2)c(C)c1Cl
• InChI: InChI=1S/C23H19ClN4O4/c1-14-22(24)15(2)27(26-14)13-18-11-12-21(32-18)23(29)25-17-9-7-16(8-10-17)19-5-3-4-6-20(19)28(30)31/h3-12H,13H2,1-2H3,(H,25,29)
• InChIKey: SLUXANYDHQILJP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 103.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide (CID 19617378) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)o2)c(C)c1Cl.

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

The InChIKey is SLUXANYDHQILJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-14-22(24)15(2)27(26-14)13-18-11-12-21(32-18)23(29)25-17-9-7-16(8-10-17)19-5-3-4-6-20(19)28(30)31/h3-12H,13H2,1-2H3,(H,25,29).

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

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide has a molecular weight of 450.88 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19617378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).