5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

C22H13BrF3N5O7 — CID 19465298

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (PubChem CID 19465298) has the molecular formula C22H13BrF3N5O7 and a molecular weight of 596.27 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• PubChem CID: 19465298
• Molecular Formula: C22H13BrF3N5O7
• Molecular Weight: 596.27 g/mol
• Exact Mass: 595.00
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
• InChI: InChI=1S/C22H13BrF3N5O7/c23-18-11-29(28-20(18)31(35)36)10-16-4-5-19(38-16)21(32)27-13-7-14(30(33)34)9-17(8-13)37-15-3-1-2-12(6-15)22(24,25)26/h1-9,11H,10H2,(H,27,32)
• InChIKey: YVVXZOODNNQUSI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 155.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.27
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (CID 19465298) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.

What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The InChIKey is YVVXZOODNNQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF3N5O7/c23-18-11-29(28-20(18)31(35)36)10-16-4-5-19(38-16)21(32)27-13-7-14(30(33)34)9-17(8-13)37-15-3-1-2-12(6-15)22(24,25)26/h1-9,11H,10H2,(H,27,32).

What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide has a molecular weight of 596.27 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19465298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).