5-chloro-3-(chloromethyl)-1-methylpyrazole

C5H6Cl2N2 — CID 12035664

IUPAC5-chloro-3-(chloromethyl)-1-methylpyrazole
SMILESCn1nc(CCl)cc1Cl
InChIInChI=1S/C5H6Cl2N2/c1-9-5(7)2-4(3-6)8-9/h2H,3H2,1H3
InChIKeyVIYVHOHOCBLPMU-UHFFFAOYSA-N
MW165.02 g/mol
LogP1.81
Rot. Bonds1

About 5-chloro-3-(chloromethyl)-1-methylpyrazole

5-chloro-3-(chloromethyl)-1-methylpyrazole (PubChem CID 12035664) has the molecular formula C5H6Cl2N2 and a molecular weight of 165.02 g/mol. Its IUPAC name is 5-chloro-3-(chloromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-chloro-3-(chloromethyl)-1-methylpyrazole
PubChem CID12035664
Molecular FormulaC5H6Cl2N2
Molecular Weight165.02 g/mol
Exact Mass163.99
IUPAC Name5-chloro-3-(chloromethyl)-1-methylpyrazole
SMILESCn1nc(CCl)cc1Cl
InChIInChI=1S/C5H6Cl2N2/c1-9-5(7)2-4(3-6)8-9/h2H,3H2,1H3
InChIKeyVIYVHOHOCBLPMU-UHFFFAOYSA-N
XLogP1.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 51.81
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-chloro-3-(chloromethyl)-1-methylpyrazole?
The IUPAC name of 5-chloro-3-(chloromethyl)-1-methylpyrazole (CID 12035664) is 5-chloro-3-(chloromethyl)-1-methylpyrazole.
What is the SMILES notation for 5-chloro-3-(chloromethyl)-1-methylpyrazole?
The canonical SMILES for 5-chloro-3-(chloromethyl)-1-methylpyrazole is Cn1nc(CCl)cc1Cl.
What is the InChIKey of 5-chloro-3-(chloromethyl)-1-methylpyrazole?
The InChIKey is VIYVHOHOCBLPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2N2/c1-9-5(7)2-4(3-6)8-9/h2H,3H2,1H3.
What are the key properties of 5-chloro-3-(chloromethyl)-1-methylpyrazole?
5-chloro-3-(chloromethyl)-1-methylpyrazole has a molecular weight of 165.02 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(chloromethyl)-1-methylpyrazole is sourced from PubChem (CID 12035664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).