3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide

C22H15F3N4O2 — CID 46925799

About 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide

3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 46925799) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide
• PubChem CID: 46925799
• Molecular Formula: C22H15F3N4O2
• Molecular Weight: 424.38 g/mol
• Exact Mass: 424.11
• IUPAC Name: 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide
• SMILES: O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cc(-c2ccccc2)n[nH]1
• InChI: InChI=1S/C22H15F3N4O2/c23-22(24,25)16-8-4-7-15(11-16)20-10-9-17(31-20)13-26-29-21(30)19-12-18(27-28-19)14-5-2-1-3-6-14/h1-13H,(H,27,28)(H,29,30)/b26-13+
• InChIKey: QHHAYHOSZUOYRO-LGJNPRDNSA-N
• XLogP: 5.12
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 46925799) is 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cc(-c2ccccc2)n[nH]1.

What is the InChIKey of 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide?

The InChIKey is QHHAYHOSZUOYRO-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c23-22(24,25)16-8-4-7-15(11-16)20-10-9-17(31-20)13-26-29-21(30)19-12-18(27-28-19)14-5-2-1-3-6-14/h1-13H,(H,27,28)(H,29,30)/b26-13+.

What are the key properties of 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide?

3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 424.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46925799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).