3-ethenyl-1,2-dimethylpyrazol-1-ium

C7H11N2+ — CID 170067118

IUPAC3-ethenyl-1,2-dimethylpyrazol-1-ium
SMILESC=Cc1cc[n+](C)n1C
InChIInChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1
InChIKeyRGGYXESXCZRPIW-UHFFFAOYSA-N
MW123.18 g/mol
LogP0.49
Rot. Bonds1

About 3-ethenyl-1,2-dimethylpyrazol-1-ium

3-ethenyl-1,2-dimethylpyrazol-1-ium (PubChem CID 170067118) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-ethenyl-1,2-dimethylpyrazol-1-ium.

Molecular Properties

Compound Name3-ethenyl-1,2-dimethylpyrazol-1-ium
PubChem CID170067118
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name3-ethenyl-1,2-dimethylpyrazol-1-ium
SMILESC=Cc1cc[n+](C)n1C
InChIInChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1
InChIKeyRGGYXESXCZRPIW-UHFFFAOYSA-N
XLogP0.49
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1,2-dimethylpyrazol-1-ium?
The IUPAC name of 3-ethenyl-1,2-dimethylpyrazol-1-ium (CID 170067118) is 3-ethenyl-1,2-dimethylpyrazol-1-ium.
What is the SMILES notation for 3-ethenyl-1,2-dimethylpyrazol-1-ium?
The canonical SMILES for 3-ethenyl-1,2-dimethylpyrazol-1-ium is C=Cc1cc[n+](C)n1C.
What is the InChIKey of 3-ethenyl-1,2-dimethylpyrazol-1-ium?
The InChIKey is RGGYXESXCZRPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1.
What are the key properties of 3-ethenyl-1,2-dimethylpyrazol-1-ium?
3-ethenyl-1,2-dimethylpyrazol-1-ium has a molecular weight of 123.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1,2-dimethylpyrazol-1-ium is sourced from PubChem (CID 170067118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).