1-methyl-5-propan-2-yl-4H-pyrazol-1-ium

C7H13N2+ — CID 140709171

IUPAC1-methyl-5-propan-2-yl-4H-pyrazol-1-ium
SMILESCC(C)C1=[N+](C)N=CC1
InChIInChI=1S/C7H13N2/c1-6(2)7-4-5-8-9(7)3/h5-6H,4H2,1-3H3/q+1
InChIKeyHVKRBUZLXDVXAY-UHFFFAOYSA-N
MW125.19 g/mol
LogP1.12
Rot. Bonds1

About 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium

1-methyl-5-propan-2-yl-4H-pyrazol-1-ium (PubChem CID 140709171) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium.

Molecular Properties

Compound Name1-methyl-5-propan-2-yl-4H-pyrazol-1-ium
PubChem CID140709171
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name1-methyl-5-propan-2-yl-4H-pyrazol-1-ium
SMILESCC(C)C1=[N+](C)N=CC1
InChIInChI=1S/C7H13N2/c1-6(2)7-4-5-8-9(7)3/h5-6H,4H2,1-3H3/q+1
InChIKeyHVKRBUZLXDVXAY-UHFFFAOYSA-N
XLogP1.12
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 51.12
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-5-propan-2-yl-4H-pyrazol-1-ium?
The IUPAC name of 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium (CID 140709171) is 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium.
What is the SMILES notation for 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium?
The canonical SMILES for 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium is CC(C)C1=[N+](C)N=CC1.
What is the InChIKey of 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium?
The InChIKey is HVKRBUZLXDVXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2/c1-6(2)7-4-5-8-9(7)3/h5-6H,4H2,1-3H3/q+1.
What are the key properties of 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium?
1-methyl-5-propan-2-yl-4H-pyrazol-1-ium has a molecular weight of 125.19 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propan-2-yl-4H-pyrazol-1-ium is sourced from PubChem (CID 140709171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).