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

C12H13FN2O — CID 135083789

IUPAC(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O/c1-12(2)7-11(16)14-15(12)8-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3/b15-8-
InChIKeySICWJCFEPCIFOC-NVNXTCNLSA-N
MW220.25 g/mol
LogP1.11
Rot. Bonds1

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

(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (PubChem CID 135083789) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
PubChem CID135083789
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O/c1-12(2)7-11(16)14-15(12)8-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3/b15-8-
InChIKeySICWJCFEPCIFOC-NVNXTCNLSA-N
XLogP1.11
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.11
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
N-tert-butyl-1-(4-fluorophenyl)methanimine
CID 13244406
(E)-N-(2-Fluorobenzylidene)-2-methylpropan-2-amine
CID 15323276
AC1Nybhi
CID 5875398
N-[(E)-(4-fluorophenyl)methylideneamino]-N-methylmethanamine
CID 9637954
(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
2-[(2-Fluorophenyl)methylidene]-1,1-dimethylhydrazine
CID 110337048
(Z)-5-Oxo-2-(3-(trifluoromethyl)benzylidene)pyrazolidin-2-ium-1-ide
CID 134894873
N-[(4-fluorophenyl)methylideneamino]-N-methylmethanamine
CID 3828898
N-tert-butyl-1-(3-fluorophenyl)methanimine
CID 89349471

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (CID 135083789) is (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N/[N+]1=C\c1ccc(F)cc1.
What is the InChIKey of (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The InChIKey is SICWJCFEPCIFOC-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-12(2)7-11(16)14-15(12)8-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3/b15-8-.
What are the key properties of (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate has a molecular weight of 220.25 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 135083789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).