1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

C13H13N3O — CID 75254406

IUPAC1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N[N+]1=Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-13(2)7-12(17)15-16(13)9-11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3
InChIKeyJAOCIAPBENAZQI-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.85
Rot. Bonds1

About 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (PubChem CID 75254406) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
PubChem CID75254406
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N[N+]1=Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-13(2)7-12(17)15-16(13)9-11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3
InChIKeyJAOCIAPBENAZQI-UHFFFAOYSA-N
XLogP0.85
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The IUPAC name of 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (CID 75254406) is 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N[N+]1=Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The InChIKey is JAOCIAPBENAZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2)7-12(17)15-16(13)9-11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3.
What are the key properties of 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate has a molecular weight of 227.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 75254406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).