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

C13H16N2O — CID 135083602

IUPAC(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCc1ccc(/C=[N+]2\N=C([O-])CC2(C)C)cc1
InChIInChI=1S/C13H16N2O/c1-10-4-6-11(7-5-10)9-15-13(2,3)8-12(16)14-15/h4-7,9H,8H2,1-3H3/b15-9-
InChIKeyLFFWTGUKZHTBPZ-DHDCSXOGSA-N
MW216.28 g/mol
LogP1.28
Rot. Bonds1

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

(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate (PubChem CID 135083602) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
PubChem CID135083602
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCc1ccc(/C=[N+]2\N=C([O-])CC2(C)C)cc1
InChIInChI=1S/C13H16N2O/c1-10-4-6-11(7-5-10)9-15-13(2,3)8-12(16)14-15/h4-7,9H,8H2,1-3H3/b15-9-
InChIKeyLFFWTGUKZHTBPZ-DHDCSXOGSA-N
XLogP1.28
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
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
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
(E)-tert-butyl-(p-tolyl-methylene)-amine
CID 11401071
(1Z)-1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 6314447
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
(Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 11401051
(2E)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199807
(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
CID 12869034

Frequently Asked Questions

What is the IUPAC name of (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate (CID 135083602) is (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate is Cc1ccc(/C=[N+]2\N=C([O-])CC2(C)C)cc1.
What is the InChIKey of (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The InChIKey is LFFWTGUKZHTBPZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-4-6-11(7-5-10)9-15-13(2,3)8-12(16)14-15/h4-7,9H,8H2,1-3H3/b15-9-.
What are the key properties of (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate has a molecular weight of 216.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 135083602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).