(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one

C23H14F3N3O4 — CID 6196335

About (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one

(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (PubChem CID 6196335) has the molecular formula C23H14F3N3O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 6196335
• Molecular Formula: C23H14F3N3O4
• Molecular Weight: 453.38 g/mol
• Exact Mass: 453.09
• IUPAC Name: (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C23H14F3N3O4/c24-23(25,26)17-5-1-3-14(11-17)20-9-10-21(33-20)19(30)8-7-16-13-27-28-22(16)15-4-2-6-18(12-15)29(31)32/h1-13H,(H,27,28)/b8-7+
• InChIKey: LBXDNRSQRRYUGW-BQYQJAHWSA-N
• XLogP: 6.16
• TPSA: 102.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (CID 6196335) is (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is LBXDNRSQRRYUGW-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H14F3N3O4/c24-23(25,26)17-5-1-3-14(11-17)20-9-10-21(33-20)19(30)8-7-16-13-27-28-22(16)15-4-2-6-18(12-15)29(31)32/h1-13H,(H,27,28)/b8-7+.

What are the key properties of (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?

(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 453.38 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 6196335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).