(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate

C15H20N2O — CID 15505754

IUPAC(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCc1cc(C)c(/C=[N+]2\N=C([O-])CC2(C)C)c(C)c1
InChIInChI=1S/C15H20N2O/c1-10-6-11(2)13(12(3)7-10)9-17-15(4,5)8-14(18)16-17/h6-7,9H,8H2,1-5H3/b17-9-
InChIKeyLUTHZXFZDJTLDP-MFOYZWKCSA-N
MW244.34 g/mol
LogP1.90
Rot. Bonds1

About (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate

(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate (PubChem CID 15505754) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
PubChem CID15505754
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCc1cc(C)c(/C=[N+]2\N=C([O-])CC2(C)C)c(C)c1
InChIInChI=1S/C15H20N2O/c1-10-6-11(2)13(12(3)7-10)9-17-15(4,5)8-14(18)16-17/h6-7,9H,8H2,1-5H3/b17-9-
InChIKeyLUTHZXFZDJTLDP-MFOYZWKCSA-N
XLogP1.90
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.90
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

2-Methyl-N-[(2,4,6-trimethylphenyl)methylene]-2-propanamine
CID 10976566
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
1,1-Dimethyl-2-[(2,4,6-trimethylphenyl)methylidene]hydrazine
CID 14816212
(1Z)-1-[(4-tert-butylphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238619
(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 134924561
(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 135078921
(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 135083602
(2Z)-2-[(2-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 154723278
(2Z)-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 154723577
(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate
CID 71578463
(1E)-5,5-dimethyl-1-[[4-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate
CID 177626879
4-(2,4,6-trimethylphenyl)-2H-imidazole
CID 91353458

Frequently Asked Questions

What is the IUPAC name of (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate (CID 15505754) is (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate is Cc1cc(C)c(/C=[N+]2\N=C([O-])CC2(C)C)c(C)c1.
What is the InChIKey of (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The InChIKey is LUTHZXFZDJTLDP-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-6-11(2)13(12(3)7-10)9-17-15(4,5)8-14(18)16-17/h6-7,9H,8H2,1-5H3/b17-9-.
What are the key properties of (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate has a molecular weight of 244.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 15505754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).