1,4,5-trimethyl-4H-pyrazol-1-ium

C6H11N2+ — CID 22959948

IUPAC1,4,5-trimethyl-4H-pyrazol-1-ium
SMILESCC1=[N+](C)N=CC1C
InChIInChI=1S/C6H11N2/c1-5-4-7-8(3)6(5)2/h4-5H,1-3H3/q+1
InChIKeyMNYRCGINEMNQOO-UHFFFAOYSA-N
MW111.17 g/mol
LogP0.73
Rot. Bonds

About 1,4,5-trimethyl-4H-pyrazol-1-ium

1,4,5-trimethyl-4H-pyrazol-1-ium (PubChem CID 22959948) has the molecular formula C6H11N2+ and a molecular weight of 111.17 g/mol. Its IUPAC name is 1,4,5-trimethyl-4H-pyrazol-1-ium.

Molecular Properties

Compound Name1,4,5-trimethyl-4H-pyrazol-1-ium
PubChem CID22959948
Molecular FormulaC6H11N2+
Molecular Weight111.17 g/mol
Exact Mass111.09
IUPAC Name1,4,5-trimethyl-4H-pyrazol-1-ium
SMILESCC1=[N+](C)N=CC1C
InChIInChI=1S/C6H11N2/c1-5-4-7-8(3)6(5)2/h4-5H,1-3H3/q+1
InChIKeyMNYRCGINEMNQOO-UHFFFAOYSA-N
XLogP0.73
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 50.73
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 1,4,5-trimethyl-4H-pyrazol-1-ium?
The IUPAC name of 1,4,5-trimethyl-4H-pyrazol-1-ium (CID 22959948) is 1,4,5-trimethyl-4H-pyrazol-1-ium.
What is the SMILES notation for 1,4,5-trimethyl-4H-pyrazol-1-ium?
The canonical SMILES for 1,4,5-trimethyl-4H-pyrazol-1-ium is CC1=[N+](C)N=CC1C.
What is the InChIKey of 1,4,5-trimethyl-4H-pyrazol-1-ium?
The InChIKey is MNYRCGINEMNQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2/c1-5-4-7-8(3)6(5)2/h4-5H,1-3H3/q+1.
What are the key properties of 1,4,5-trimethyl-4H-pyrazol-1-ium?
1,4,5-trimethyl-4H-pyrazol-1-ium has a molecular weight of 111.17 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-4H-pyrazol-1-ium is sourced from PubChem (CID 22959948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).