N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

C24H21FN4O5 — CID 19411260

About N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19411260) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19411260
• Molecular Formula: C24H21FN4O5
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.15
• IUPAC Name: N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cc(C)n(Cc4ccccc4F)n3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H21FN4O5/c1-15-11-18(7-9-21(15)29(31)32)33-14-19-8-10-22(34-19)24(30)26-23-12-16(2)28(27-23)13-17-5-3-4-6-20(17)25/h3-12H,13-14H2,1-2H3,(H,26,27,30)
• InChIKey: IBHCYMHFCCRPBJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	5.02
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-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19411260) is N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3cc(C)n(Cc4ccccc4F)n3)o2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is IBHCYMHFCCRPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-15-11-18(7-9-21(15)29(31)32)33-14-19-8-10-22(34-19)24(30)26-23-12-16(2)28(27-23)13-17-5-3-4-6-20(17)25/h3-12H,13-14H2,1-2H3,(H,26,27,30).

What are the key properties of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19411260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).