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

C22H16ClFN4O5 — CID 19412706

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19412706) has the molecular formula C22H16ClFN4O5 and a molecular weight of 470.84 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19412706
• Molecular Formula: C22H16ClFN4O5
• Molecular Weight: 470.84 g/mol
• Exact Mass: 470.08
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C22H16ClFN4O5/c23-20-9-15(24)2-1-14(20)11-27-12-16(10-25-27)26-22(29)21-8-7-19(33-21)13-32-18-5-3-17(4-6-18)28(30)31/h1-10,12H,11,13H2,(H,26,29)
• InChIKey: YRWJNYOAZRAWSU-UHFFFAOYSA-N
• XLogP: 5.06
• 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	470.84
LogP ≤ 5	5.06
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 N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19412706) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.

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

The InChIKey is YRWJNYOAZRAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O5/c23-20-9-15(24)2-1-14(20)11-27-12-16(10-25-27)26-22(29)21-8-7-19(33-21)13-32-18-5-3-17(4-6-18)28(30)31/h1-10,12H,11,13H2,(H,26,29).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 470.84 g/mol, XLogP of 5.06, 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-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19412706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).