1,1-dimethylpyrazol-1-ium-4-carbonitrile

C6H8N3+ — CID 123338072

IUPAC1,1-dimethylpyrazol-1-ium-4-carbonitrile
SMILESC[N+]1(C)C=C(C#N)C=N1
InChIInChI=1S/C6H8N3/c1-9(2)5-6(3-7)4-8-9/h4-5H,1-2H3/q+1
InChIKeyKRFYGISRKDMLQT-UHFFFAOYSA-N
MW122.15 g/mol
LogP0.47
Rot. Bonds

About 1,1-dimethylpyrazol-1-ium-4-carbonitrile

1,1-dimethylpyrazol-1-ium-4-carbonitrile (PubChem CID 123338072) has the molecular formula C6H8N3+ and a molecular weight of 122.15 g/mol. Its IUPAC name is 1,1-dimethylpyrazol-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1,1-dimethylpyrazol-1-ium-4-carbonitrile
PubChem CID123338072
Molecular FormulaC6H8N3+
Molecular Weight122.15 g/mol
Exact Mass122.07
IUPAC Name1,1-dimethylpyrazol-1-ium-4-carbonitrile
SMILESC[N+]1(C)C=C(C#N)C=N1
InChIInChI=1S/C6H8N3/c1-9(2)5-6(3-7)4-8-9/h4-5H,1-2H3/q+1
InChIKeyKRFYGISRKDMLQT-UHFFFAOYSA-N
XLogP0.47
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-cyano-1-methylpyrazol-1-ium-1-carboxamide
CID 173218556
cyclobuta-1,3-diene-1,3-dicarbonitrile
CID 101482688
6-propan-2-yl-1,6-dihydropyridazine-4-carbonitrile
CID 170742464
cyclobutadienecarbonitrile
CID 101482689
3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile
CID 138579394
5-methylcyclopenta-1,4-diene-1-carbonitrile
CID 177195329
3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile
CID 123744216
2-amino-3-methylpyridine-4-carbonitrile
CID 119015865
2,4-diiodobenzonitrile
CID 11199048
3-methyl-1,2-thiazole-4-carbonitrile
CID 14707892
cyclopropa-1,2-diene-1-carbonitrile
CID 100922189
2-(2,5-dicyanocyclopenta-2,4-dien-1-ylidene)cyclopenta-3,5-diene-1,3-dicarbonitrile
CID 101255354

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpyrazol-1-ium-4-carbonitrile?
The IUPAC name of 1,1-dimethylpyrazol-1-ium-4-carbonitrile (CID 123338072) is 1,1-dimethylpyrazol-1-ium-4-carbonitrile.
What is the SMILES notation for 1,1-dimethylpyrazol-1-ium-4-carbonitrile?
The canonical SMILES for 1,1-dimethylpyrazol-1-ium-4-carbonitrile is C[N+]1(C)C=C(C#N)C=N1.
What is the InChIKey of 1,1-dimethylpyrazol-1-ium-4-carbonitrile?
The InChIKey is KRFYGISRKDMLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N3/c1-9(2)5-6(3-7)4-8-9/h4-5H,1-2H3/q+1.
What are the key properties of 1,1-dimethylpyrazol-1-ium-4-carbonitrile?
1,1-dimethylpyrazol-1-ium-4-carbonitrile has a molecular weight of 122.15 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrazol-1-ium-4-carbonitrile is sourced from PubChem (CID 123338072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).