3-ethynyl-1,2-dimethylpyrazol-1-ium

C7H9N2+ — CID 123662699

IUPAC3-ethynyl-1,2-dimethylpyrazol-1-ium
SMILESC#Cc1cc[n+](C)n1C
InChIInChI=1S/C7H9N2/c1-4-7-5-6-8(2)9(7)3/h1,5-6H,2-3H3/q+1
InChIKeyKQIINLALKVYVSD-UHFFFAOYSA-N
MW121.16 g/mol
LogP-0.17
Rot. Bonds

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

3-ethynyl-1,2-dimethylpyrazol-1-ium (PubChem CID 123662699) has the molecular formula C7H9N2+ and a molecular weight of 121.16 g/mol. Its IUPAC name is 3-ethynyl-1,2-dimethylpyrazol-1-ium.

Molecular Properties

Compound Name3-ethynyl-1,2-dimethylpyrazol-1-ium
PubChem CID123662699
Molecular FormulaC7H9N2+
Molecular Weight121.16 g/mol
Exact Mass121.08
IUPAC Name3-ethynyl-1,2-dimethylpyrazol-1-ium
SMILESC#Cc1cc[n+](C)n1C
InChIInChI=1S/C7H9N2/c1-4-7-5-6-8(2)9(7)3/h1,5-6H,2-3H3/q+1
InChIKeyKQIINLALKVYVSD-UHFFFAOYSA-N
XLogP-0.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1,2-dimethylpyrazol-1-ium?
The IUPAC name of 3-ethynyl-1,2-dimethylpyrazol-1-ium (CID 123662699) is 3-ethynyl-1,2-dimethylpyrazol-1-ium.
What is the SMILES notation for 3-ethynyl-1,2-dimethylpyrazol-1-ium?
The canonical SMILES for 3-ethynyl-1,2-dimethylpyrazol-1-ium is C#Cc1cc[n+](C)n1C.
What is the InChIKey of 3-ethynyl-1,2-dimethylpyrazol-1-ium?
The InChIKey is KQIINLALKVYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2/c1-4-7-5-6-8(2)9(7)3/h1,5-6H,2-3H3/q+1.
What are the key properties of 3-ethynyl-1,2-dimethylpyrazol-1-ium?
3-ethynyl-1,2-dimethylpyrazol-1-ium has a molecular weight of 121.16 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1,2-dimethylpyrazol-1-ium is sourced from PubChem (CID 123662699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).