3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole

C21H14FN3O3 — CID 1356373

IUPAC3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)o1
InChIInChI=1S/C21H14FN3O3/c22-17-9-6-15(7-10-17)21-16(8-11-19-12-13-20(28-19)25(26)27)14-24(23-21)18-4-2-1-3-5-18/h1-14H/b11-8+
InChIKeyDDRAKHJACOZDIJ-DHZHZOJOSA-N
MW375.36 g/mol
LogP5.35
Rot. Bonds5

About 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole

3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole (PubChem CID 1356373) has the molecular formula C21H14FN3O3 and a molecular weight of 375.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole
PubChem CID1356373
Molecular FormulaC21H14FN3O3
Molecular Weight375.36 g/mol
Exact Mass375.10
IUPAC Name3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)o1
InChIInChI=1S/C21H14FN3O3/c22-17-9-6-15(7-10-17)21-16(8-11-19-12-13-20(28-19)25(26)27)14-24(23-21)18-4-2-1-3-5-18/h1-14H/b11-8+
InChIKeyDDRAKHJACOZDIJ-DHZHZOJOSA-N
XLogP5.35
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole?
The IUPAC name of 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole (CID 1356373) is 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole is O=[N+]([O-])c1ccc(/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)o1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole?
The InChIKey is DDRAKHJACOZDIJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H14FN3O3/c22-17-9-6-15(7-10-17)21-16(8-11-19-12-13-20(28-19)25(26)27)14-24(23-21)18-4-2-1-3-5-18/h1-14H/b11-8+.
What are the key properties of 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole?
3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole has a molecular weight of 375.36 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-phenylpyrazole is sourced from PubChem (CID 1356373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).