N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C23H19ClN4O5 — CID 19335135

About N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19335135) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19335135
• Molecular Formula: C23H19ClN4O5
• Molecular Weight: 466.88 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)nn1Cc1ccccc1Cl
• InChI: InChI=1S/C23H19ClN4O5/c1-15-12-22(26-27(15)13-16-6-2-3-7-18(16)24)25-23(29)21-11-10-17(33-21)14-32-20-9-5-4-8-19(20)28(30)31/h2-12H,13-14H2,1H3,(H,25,26,29)
• InChIKey: RZVQZBUDLIRHNL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.88
LogP ≤ 5	5.23
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 N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19335135) is N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)nn1Cc1ccccc1Cl.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is RZVQZBUDLIRHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-15-12-22(26-27(15)13-16-6-2-3-7-18(16)24)25-23(29)21-11-10-17(33-21)14-32-20-9-5-4-8-19(20)28(30)31/h2-12H,13-14H2,1H3,(H,25,26,29).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 466.88 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19335135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).