5-(2-chloroethyl)-1-methylpyrazole;hydrochloride

C6H10Cl2N2 — CID 75494090

IUPAC5-(2-chloroethyl)-1-methylpyrazole;hydrochloride
SMILESCl.Cn1nccc1CCCl
InChIInChI=1S/C6H9ClN2.ClH/c1-9-6(2-4-7)3-5-8-9;/h3,5H,2,4H2,1H3;1H
InChIKeyUPDGUUGTCKDPMG-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.62
Rot. Bonds2

About 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride

5-(2-chloroethyl)-1-methylpyrazole;hydrochloride (PubChem CID 75494090) has the molecular formula C6H10Cl2N2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-methylpyrazole;hydrochloride
PubChem CID75494090
Molecular FormulaC6H10Cl2N2
Molecular Weight181.07 g/mol
Exact Mass180.02
IUPAC Name5-(2-chloroethyl)-1-methylpyrazole;hydrochloride
SMILESCl.Cn1nccc1CCCl
InChIInChI=1S/C6H9ClN2.ClH/c1-9-6(2-4-7)3-5-8-9;/h3,5H,2,4H2,1H3;1H
InChIKeyUPDGUUGTCKDPMG-UHFFFAOYSA-N
XLogP1.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride?
The IUPAC name of 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride (CID 75494090) is 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride.
What is the SMILES notation for 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride?
The canonical SMILES for 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride is Cl.Cn1nccc1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride?
The InChIKey is UPDGUUGTCKDPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2.ClH/c1-9-6(2-4-7)3-5-8-9;/h3,5H,2,4H2,1H3;1H.
What are the key properties of 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride?
5-(2-chloroethyl)-1-methylpyrazole;hydrochloride has a molecular weight of 181.07 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-methylpyrazole;hydrochloride is sourced from PubChem (CID 75494090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).