3-tert-butyl-1-methyl-4H-pyrazol-1-ium

C8H15N2+ — CID 167419976

IUPAC3-tert-butyl-1-methyl-4H-pyrazol-1-ium
SMILESC[N+]1=CCC(C(C)(C)C)=N1
InChIInChI=1S/C8H15N2/c1-8(2,3)7-5-6-10(4)9-7/h6H,5H2,1-4H3/q+1
InChIKeyZGTHWBVTSHQLSV-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.51
Rot. Bonds

About 3-tert-butyl-1-methyl-4H-pyrazol-1-ium

3-tert-butyl-1-methyl-4H-pyrazol-1-ium (PubChem CID 167419976) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-4H-pyrazol-1-ium.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-4H-pyrazol-1-ium
PubChem CID167419976
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name3-tert-butyl-1-methyl-4H-pyrazol-1-ium
SMILESC[N+]1=CCC(C(C)(C)C)=N1
InChIInChI=1S/C8H15N2/c1-8(2,3)7-5-6-10(4)9-7/h6H,5H2,1-4H3/q+1
InChIKeyZGTHWBVTSHQLSV-UHFFFAOYSA-N
XLogP1.51
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-4H-pyrazol-1-ium?
The IUPAC name of 3-tert-butyl-1-methyl-4H-pyrazol-1-ium (CID 167419976) is 3-tert-butyl-1-methyl-4H-pyrazol-1-ium.
What is the SMILES notation for 3-tert-butyl-1-methyl-4H-pyrazol-1-ium?
The canonical SMILES for 3-tert-butyl-1-methyl-4H-pyrazol-1-ium is C[N+]1=CCC(C(C)(C)C)=N1.
What is the InChIKey of 3-tert-butyl-1-methyl-4H-pyrazol-1-ium?
The InChIKey is ZGTHWBVTSHQLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-8(2,3)7-5-6-10(4)9-7/h6H,5H2,1-4H3/q+1.
What are the key properties of 3-tert-butyl-1-methyl-4H-pyrazol-1-ium?
3-tert-butyl-1-methyl-4H-pyrazol-1-ium has a molecular weight of 139.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-4H-pyrazol-1-ium is sourced from PubChem (CID 167419976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).