(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

C12H14N2O — CID 11206463

IUPAC(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1ccccc1
InChIInChI=1S/C12H14N2O/c1-12(2)8-11(15)13-14(12)9-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b14-9-
InChIKeyMWGXVOKCYXOTRU-ZROIWOOFSA-N
MW202.26 g/mol
LogP0.97
Rot. Bonds1

About (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (PubChem CID 11206463) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
PubChem CID11206463
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1ccccc1
InChIInChI=1S/C12H14N2O/c1-12(2)8-11(15)13-14(12)9-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b14-9-
InChIKeyMWGXVOKCYXOTRU-ZROIWOOFSA-N
XLogP0.97
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-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

2-Methyl-N-(phenylmethylene)-2-propanamine
CID 111240
(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
Benzaldehyde N,N-dimethylhydrazone
CID 9569654
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
(Z)-5-Oxo-2-(3-(trifluoromethyl)benzylidene)pyrazolidin-2-ium-1-ide
CID 134894873
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
Benzaldehyde, dimethylhydrazone
CID 350918
(1Z)-1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 6314447
N-[(E)-benzylideneamino]-N-methylmethanamine;carbon monoxide;chromium
CID 10968031

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (CID 11206463) is (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N/[N+]1=C\c1ccccc1.
What is the InChIKey of (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The InChIKey is MWGXVOKCYXOTRU-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H14N2O/c1-12(2)8-11(15)13-14(12)9-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b14-9-.
What are the key properties of (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate has a molecular weight of 202.26 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 11206463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).