N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

C23H18ClFN4O5 — CID 19410485

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19410485) has the molecular formula C23H18ClFN4O5 and a molecular weight of 484.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19410485
• Molecular Formula: C23H18ClFN4O5
• Molecular Weight: 484.87 g/mol
• Exact Mass: 484.09
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H18ClFN4O5/c1-14-9-16(5-7-21(14)29(31)32)33-13-17-6-8-22(34-17)23(30)27-15-10-26-28(11-15)12-18-19(24)3-2-4-20(18)25/h2-11H,12-13H2,1H3,(H,27,30)
• InChIKey: MAPKRTTZEUWOBK-UHFFFAOYSA-N
• XLogP: 5.36
• 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	484.87
LogP ≤ 5	5.36
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-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19410485) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)o2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is MAPKRTTZEUWOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O5/c1-14-9-16(5-7-21(14)29(31)32)33-13-17-6-8-22(34-17)23(30)27-15-10-26-28(11-15)12-18-19(24)3-2-4-20(18)25/h2-11H,12-13H2,1H3,(H,27,30).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 484.87 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19410485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).