1-methyl-4H-pyrazol-1-ium

C4H7N2+ — CID 123720637

IUPAC1-methyl-4H-pyrazol-1-ium
SMILESC[N+]1=CCC=N1
InChIInChI=1S/C4H7N2/c1-6-4-2-3-5-6/h3-4H,2H2,1H3/q+1
InChIKeyCWWRXCSHFGEHPU-UHFFFAOYSA-N
MW83.11 g/mol
LogP0.09
Rot. Bonds

About 1-methyl-4H-pyrazol-1-ium

1-methyl-4H-pyrazol-1-ium (PubChem CID 123720637) has the molecular formula C4H7N2+ and a molecular weight of 83.11 g/mol. Its IUPAC name is 1-methyl-4H-pyrazol-1-ium.

Molecular Properties

Compound Name1-methyl-4H-pyrazol-1-ium
PubChem CID123720637
Molecular FormulaC4H7N2+
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name1-methyl-4H-pyrazol-1-ium
SMILESC[N+]1=CCC=N1
InChIInChI=1S/C4H7N2/c1-6-4-2-3-5-6/h3-4H,2H2,1H3/q+1
InChIKeyCWWRXCSHFGEHPU-UHFFFAOYSA-N
XLogP0.09
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 50.09
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 1-methyl-4H-pyrazol-1-ium?
The IUPAC name of 1-methyl-4H-pyrazol-1-ium (CID 123720637) is 1-methyl-4H-pyrazol-1-ium.
What is the SMILES notation for 1-methyl-4H-pyrazol-1-ium?
The canonical SMILES for 1-methyl-4H-pyrazol-1-ium is C[N+]1=CCC=N1.
What is the InChIKey of 1-methyl-4H-pyrazol-1-ium?
The InChIKey is CWWRXCSHFGEHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2/c1-6-4-2-3-5-6/h3-4H,2H2,1H3/q+1.
What are the key properties of 1-methyl-4H-pyrazol-1-ium?
1-methyl-4H-pyrazol-1-ium has a molecular weight of 83.11 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4H-pyrazol-1-ium is sourced from PubChem (CID 123720637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).