4-chloro-1,2-dimethylpyrazol-2-ium

C5H8ClN2+ — CID 170913930

IUPAC4-chloro-1,2-dimethylpyrazol-2-ium
SMILESCn1cc(Cl)c[n+]1C
InChIInChI=1S/C5H8ClN2/c1-7-3-5(6)4-8(7)2/h3-4H,1-2H3/q+1
InChIKeySZSSZCNINLAHSY-UHFFFAOYSA-N
MW131.59 g/mol
LogP0.50
Rot. Bonds

About 4-chloro-1,2-dimethylpyrazol-2-ium

4-chloro-1,2-dimethylpyrazol-2-ium (PubChem CID 170913930) has the molecular formula C5H8ClN2+ and a molecular weight of 131.59 g/mol. Its IUPAC name is 4-chloro-1,2-dimethylpyrazol-2-ium.

Molecular Properties

Compound Name4-chloro-1,2-dimethylpyrazol-2-ium
PubChem CID170913930
Molecular FormulaC5H8ClN2+
Molecular Weight131.59 g/mol
Exact Mass131.04
IUPAC Name4-chloro-1,2-dimethylpyrazol-2-ium
SMILESCn1cc(Cl)c[n+]1C
InChIInChI=1S/C5H8ClN2/c1-7-3-5(6)4-8(7)2/h3-4H,1-2H3/q+1
InChIKeySZSSZCNINLAHSY-UHFFFAOYSA-N
XLogP0.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.59
LogP ≤ 50.50
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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(1-methyl-1H-pyrazol-4-yl)methanamine
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4-Bromo-1-propyl-1H-pyrazole
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3-(4-chloro-1H-pyrazol-1-yl)propan-1-amine
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1-(2-bromoethyl)-4-chloro-1H-pyrazole
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4-chloro-1-(chloromethyl)-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2-dimethylpyrazol-2-ium?
The IUPAC name of 4-chloro-1,2-dimethylpyrazol-2-ium (CID 170913930) is 4-chloro-1,2-dimethylpyrazol-2-ium.
What is the SMILES notation for 4-chloro-1,2-dimethylpyrazol-2-ium?
The canonical SMILES for 4-chloro-1,2-dimethylpyrazol-2-ium is Cn1cc(Cl)c[n+]1C.
What is the InChIKey of 4-chloro-1,2-dimethylpyrazol-2-ium?
The InChIKey is SZSSZCNINLAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN2/c1-7-3-5(6)4-8(7)2/h3-4H,1-2H3/q+1.
What are the key properties of 4-chloro-1,2-dimethylpyrazol-2-ium?
4-chloro-1,2-dimethylpyrazol-2-ium has a molecular weight of 131.59 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2-dimethylpyrazol-2-ium is sourced from PubChem (CID 170913930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).