1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine

C16H14N4O2 — CID 748142

IUPAC1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1
InChIInChI=1S/C16H14N4O2/c21-20(22)15-8-6-13(7-9-15)12-17-16-10-11-19(18-16)14-4-2-1-3-5-14/h1-9,12H,10-11H2/b17-12+
InChIKeyJPSNUCCFIIHJLI-SFQUDFHCSA-N
MW294.31 g/mol
LogP3.24
Rot. Bonds3

About 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine

1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine (PubChem CID 748142) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine
PubChem CID748142
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1
InChIInChI=1S/C16H14N4O2/c21-20(22)15-8-6-13(7-9-15)12-17-16-10-11-19(18-16)14-4-2-1-3-5-14/h1-9,12H,10-11H2/b17-12+
InChIKeyJPSNUCCFIIHJLI-SFQUDFHCSA-N
XLogP3.24
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine (CID 748142) is 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine?
The InChIKey is JPSNUCCFIIHJLI-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-20(22)15-8-6-13(7-9-15)12-17-16-10-11-19(18-16)14-4-2-1-3-5-14/h1-9,12H,10-11H2/b17-12+.
What are the key properties of 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine?
1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine has a molecular weight of 294.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine is sourced from PubChem (CID 748142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).