3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

C23H18N4O4 — CID 6283915

IUPAC3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H18N4O4/c28-26(29)21-12-7-17(8-13-21)6-11-19-16-23(18-9-14-22(15-10-18)27(30)31)25(24-19)20-4-2-1-3-5-20/h1-15,23H,16H2/b11-6+
InChIKeyXLLIGVYVRVMLOV-IZZDOVSWSA-N
MW414.42 g/mol
LogP5.52
Rot. Bonds6

About 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 6283915) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID6283915
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H18N4O4/c28-26(29)21-12-7-17(8-13-21)6-11-19-16-23(18-9-14-22(15-10-18)27(30)31)25(24-19)20-4-2-1-3-5-20/h1-15,23H,16H2/b11-6+
InChIKeyXLLIGVYVRVMLOV-IZZDOVSWSA-N
XLogP5.52
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (CID 6283915) is 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is XLLIGVYVRVMLOV-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-26(29)21-12-7-17(8-13-21)6-11-19-16-23(18-9-14-22(15-10-18)27(30)31)25(24-19)20-4-2-1-3-5-20/h1-15,23H,16H2/b11-6+.
What are the key properties of 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 414.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 6283915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).