(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

C11H9N3O — CID 72724241

IUPAC(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESN#Cc1ccc(/C=[N+]2/CCC([O-])=N2)cc1
InChIInChI=1S/C11H9N3O/c12-7-9-1-3-10(4-2-9)8-14-6-5-11(15)13-14/h1-4,8H,5-6H2/b14-8-
InChIKeyALQVXLXPJDLPDN-ZSOIEALJSA-N
MW199.21 g/mol
LogP0.07
Rot. Bonds1

About (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 72724241) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID72724241
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESN#Cc1ccc(/C=[N+]2/CCC([O-])=N2)cc1
InChIInChI=1S/C11H9N3O/c12-7-9-1-3-10(4-2-9)8-14-6-5-11(15)13-14/h1-4,8H,5-6H2/b14-8-
InChIKeyALQVXLXPJDLPDN-ZSOIEALJSA-N
XLogP0.07
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
1-(4-cyanophenyl)-N-methylmethanimine oxide
CID 3036337
AC1Nybhi
CID 5875398
(2Z)-2-[(2-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11148217
(2Z)-2-[(4-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11974384
(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 12080113
4-[(E)-(dimethylhydrazinylidene)methyl]benzonitrile
CID 11275298
4-(Methyliminomethyl)benzonitrile
CID 14147975
4-[(Dimethylhydrazinylidene)methyl]benzonitrile
CID 71353043
(e)-4-[(Isopropylimino)methyl]benzonitrile
CID 129822476
C-(4-Cyanophenyl)-N-methylnitrone
CID 140033
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 72724241) is (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is N#Cc1ccc(/C=[N+]2/CCC([O-])=N2)cc1.
What is the InChIKey of (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is ALQVXLXPJDLPDN-ZSOIEALJSA-N. The full InChI is InChI=1S/C11H9N3O/c12-7-9-1-3-10(4-2-9)8-14-6-5-11(15)13-14/h1-4,8H,5-6H2/b14-8-.
What are the key properties of (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 199.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 72724241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).