3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride

C5H8Cl2N2 — CID 70253335

IUPAC3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride
SMILESCc1cc(CCl)n[nH]1.Cl
InChIInChI=1S/C5H7ClN2.ClH/c1-4-2-5(3-6)8-7-4;/h2H,3H2,1H3,(H,7,8);1H
InChIKeyVRZMLDYIGISTFM-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.88
Rot. Bonds1

About 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride

3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride (PubChem CID 70253335) has the molecular formula C5H8Cl2N2 and a molecular weight of 167.04 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride
PubChem CID70253335
Molecular FormulaC5H8Cl2N2
Molecular Weight167.04 g/mol
Exact Mass166.01
IUPAC Name3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride
SMILESCc1cc(CCl)n[nH]1.Cl
InChIInChI=1S/C5H7ClN2.ClH/c1-4-2-5(3-6)8-7-4;/h2H,3H2,1H3,(H,7,8);1H
InChIKeyVRZMLDYIGISTFM-UHFFFAOYSA-N
XLogP1.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-5-methyl-1H-pyrazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride (CID 70253335) is 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride is Cc1cc(CCl)n[nH]1.Cl.
What is the InChIKey of 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride?
The InChIKey is VRZMLDYIGISTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2.ClH/c1-4-2-5(3-6)8-7-4;/h2H,3H2,1H3,(H,7,8);1H.
What are the key properties of 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride?
3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride has a molecular weight of 167.04 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methyl-1H-pyrazole;hydrochloride is sourced from PubChem (CID 70253335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).