1-ethyl-3H-pyrazol-1-ium

C5H9N2+ — CID 21060277

IUPAC1-ethyl-3H-pyrazol-1-ium
SMILESCC[N+]1=NCC=C1
InChIInChI=1S/C5H9N2/c1-2-7-5-3-4-6-7/h3,5H,2,4H2,1H3/q+1
InChIKeyMCMXXZPFZKSJPG-UHFFFAOYSA-N
MW97.14 g/mol
LogP1.00
Rot. Bonds1

About 1-ethyl-3H-pyrazol-1-ium

1-ethyl-3H-pyrazol-1-ium (PubChem CID 21060277) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1-ethyl-3H-pyrazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3H-pyrazol-1-ium
PubChem CID21060277
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1-ethyl-3H-pyrazol-1-ium
SMILESCC[N+]1=NCC=C1
InChIInChI=1S/C5H9N2/c1-2-7-5-3-4-6-7/h3,5H,2,4H2,1H3/q+1
InChIKeyMCMXXZPFZKSJPG-UHFFFAOYSA-N
XLogP1.00
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 51.00
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-ethyl-3H-pyrazol-1-ium?
The IUPAC name of 1-ethyl-3H-pyrazol-1-ium (CID 21060277) is 1-ethyl-3H-pyrazol-1-ium.
What is the SMILES notation for 1-ethyl-3H-pyrazol-1-ium?
The canonical SMILES for 1-ethyl-3H-pyrazol-1-ium is CC[N+]1=NCC=C1.
What is the InChIKey of 1-ethyl-3H-pyrazol-1-ium?
The InChIKey is MCMXXZPFZKSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2/c1-2-7-5-3-4-6-7/h3,5H,2,4H2,1H3/q+1.
What are the key properties of 1-ethyl-3H-pyrazol-1-ium?
1-ethyl-3H-pyrazol-1-ium has a molecular weight of 97.14 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3H-pyrazol-1-ium is sourced from PubChem (CID 21060277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).