(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate

C11H12N2O — CID 14933813

IUPAC(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC1C/[N+](=C/c2ccccc2)N=C1[O-]
InChIInChI=1S/C11H12N2O/c1-9-7-13(12-11(9)14)8-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b13-8-
InChIKeyQXPNMWXZCKYLKS-JYRVWZFOSA-N
MW188.23 g/mol
LogP0.44
Rot. Bonds1

About (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 14933813) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID14933813
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC1C/[N+](=C/c2ccccc2)N=C1[O-]
InChIInChI=1S/C11H12N2O/c1-9-7-13(12-11(9)14)8-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b13-8-
InChIKeyQXPNMWXZCKYLKS-JYRVWZFOSA-N
XLogP0.44
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.44
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

(2E)-2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 5921320
(2E)-2-[(2-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 5930717
(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
1-Propanamine, 2-methyl-N-(phenylmethylene)-
CID 11805067
(2E)-1,1-Dimethyl-2-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazine
CID 9614267
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate (CID 14933813) is (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate is CC1C/[N+](=C/c2ccccc2)N=C1[O-].
What is the InChIKey of (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is QXPNMWXZCKYLKS-JYRVWZFOSA-N. The full InChI is InChI=1S/C11H12N2O/c1-9-7-13(12-11(9)14)8-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b13-8-.
What are the key properties of (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 188.23 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 14933813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).