3-(chloromethyl)-1-methylpyrazole;hydrochloride

C5H8Cl2N2 — CID 12845049

IUPAC3-(chloromethyl)-1-methylpyrazole;hydrochloride
SMILESCl.Cn1ccc(CCl)n1
InChIInChI=1S/C5H7ClN2.ClH/c1-8-3-2-5(4-6)7-8;/h2-3H,4H2,1H3;1H
InChIKeyHHVUFOZNFZGMJO-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.58
Rot. Bonds1

About 3-(chloromethyl)-1-methylpyrazole;hydrochloride

3-(chloromethyl)-1-methylpyrazole;hydrochloride (PubChem CID 12845049) has the molecular formula C5H8Cl2N2 and a molecular weight of 167.04 g/mol. Its IUPAC name is 3-(chloromethyl)-1-methylpyrazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-1-methylpyrazole;hydrochloride
PubChem CID12845049
Molecular FormulaC5H8Cl2N2
Molecular Weight167.04 g/mol
Exact Mass166.01
IUPAC Name3-(chloromethyl)-1-methylpyrazole;hydrochloride
SMILESCl.Cn1ccc(CCl)n1
InChIInChI=1S/C5H7ClN2.ClH/c1-8-3-2-5(4-6)7-8;/h2-3H,4H2,1H3;1H
InChIKeyHHVUFOZNFZGMJO-UHFFFAOYSA-N
XLogP1.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.58
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 3-(chloromethyl)-1-methylpyrazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-1-methylpyrazole;hydrochloride (CID 12845049) is 3-(chloromethyl)-1-methylpyrazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-1-methylpyrazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-1-methylpyrazole;hydrochloride is Cl.Cn1ccc(CCl)n1.
What is the InChIKey of 3-(chloromethyl)-1-methylpyrazole;hydrochloride?
The InChIKey is HHVUFOZNFZGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2.ClH/c1-8-3-2-5(4-6)7-8;/h2-3H,4H2,1H3;1H.
What are the key properties of 3-(chloromethyl)-1-methylpyrazole;hydrochloride?
3-(chloromethyl)-1-methylpyrazole;hydrochloride has a molecular weight of 167.04 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-methylpyrazole;hydrochloride is sourced from PubChem (CID 12845049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).