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

C12H13BrN2O — CID 177404697

IUPAC(1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/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+
InChIKeyLSGPLXCLRDTVSL-OVCLIPMQSA-N
MW281.15 g/mol
LogP1.74
Rot. Bonds1

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

(1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (PubChem CID 177404697) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
PubChem CID177404697
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name(1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/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+
InChIKeyLSGPLXCLRDTVSL-OVCLIPMQSA-N
XLogP1.74
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 51.74
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

AC1Nybhi
CID 5875398
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
p-Bromobenzylidene-t-butylamine
CID 13133205
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
(2Z)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 12080111
(2Z)-2-[(4-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 23658983
(2Z)-2-[(2-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 44190970
(1Z)-1-[(4-bromophenyl)methylidene]pyrazolidin-1-ium-2-ide
CID 134876675
(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925285
(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 135083602
(2Z)-2-[(2-bromo-4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 176423532
(1Z)-1-[(2-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 42597734

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (CID 177404697) is (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N/[N+]1=C/c1ccc(Br)cc1.
What is the InChIKey of (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The InChIKey is LSGPLXCLRDTVSL-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H13BrN2O/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 (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
(1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate has a molecular weight of 281.15 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 177404697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).