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

C22H14BrCl2FN4O5 — CID 19459567

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

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19459567) has the molecular formula C22H14BrCl2FN4O5 and a molecular weight of 584.19 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19459567
• Molecular Formula: C22H14BrCl2FN4O5
• Molecular Weight: 584.19 g/mol
• Exact Mass: 581.95
• IUPAC Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
• InChI: InChI=1S/C22H14BrCl2FN4O5/c23-15-10-29(9-14-16(24)2-1-3-18(14)26)28-21(15)27-22(31)19-7-5-13(35-19)11-34-20-8-12(30(32)33)4-6-17(20)25/h1-8,10H,9,11H2,(H,27,28,31)
• InChIKey: HXAFGJMDOPWRCA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.19
LogP ≤ 5	6.47
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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (CID 19459567) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.

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

The InChIKey is HXAFGJMDOPWRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2FN4O5/c23-15-10-29(9-14-16(24)2-1-3-18(14)26)28-21(15)27-22(31)19-7-5-13(35-19)11-34-20-8-12(30(32)33)4-6-17(20)25/h1-8,10H,9,11H2,(H,27,28,31).

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

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 584.19 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).