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

C10H10N2O — CID 11401051

IUPAC(2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)CC1
InChIInChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b12-8-
InChIKeyBKFOLPLGOGKAKR-WQLSENKSSA-N
MW174.20 g/mol
LogP0.20
Rot. Bonds1

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

(2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 11401051) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID11401051
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name(2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)CC1
InChIInChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b12-8-
InChIKeyBKFOLPLGOGKAKR-WQLSENKSSA-N
XLogP0.20
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.20
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
(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
(E)-1-phenyl-N-pyrrolidin-1-ylmethanimine
CID 12267664

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate (CID 11401051) is (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2ccccc2)CC1.
What is the InChIKey of (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is BKFOLPLGOGKAKR-WQLSENKSSA-N. The full InChI is InChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b12-8-.
What are the key properties of (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 174.20 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 11401051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).