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

C22H14F3N5O7 — CID 19460940

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

5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (PubChem CID 19460940) has the molecular formula C22H14F3N5O7 and a molecular weight of 517.38 g/mol. Its IUPAC name is 5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• PubChem CID: 19460940
• Molecular Formula: C22H14F3N5O7
• Molecular Weight: 517.38 g/mol
• Exact Mass: 517.08
• IUPAC Name: 5-[(4-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([N+](=O)[O-])cn2)o1
• InChI: InChI=1S/C22H14F3N5O7/c23-22(24,25)13-2-1-3-17(6-13)36-19-8-14(7-15(9-19)29(32)33)27-21(31)20-5-4-18(37-20)12-28-11-16(10-26-28)30(34)35/h1-11H,12H2,(H,27,31)
• InChIKey: REOMQNBOOZLCPY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 155.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	5.40
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-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (CID 19460940) is 5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-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([N+](=O)[O-])cn2)o1.

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

The InChIKey is REOMQNBOOZLCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O7/c23-22(24,25)13-2-1-3-17(6-13)36-19-8-14(7-15(9-19)29(32)33)27-21(31)20-5-4-18(37-20)12-28-11-16(10-26-28)30(34)35/h1-11H,12H2,(H,27,31).

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

5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide has a molecular weight of 517.38 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19460940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).