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

C4H6Cl2N2 — CID 22990480

IUPAC5-(chloromethyl)-1H-pyrazole;hydrochloride
SMILESCl.ClCc1ccn[nH]1
InChIInChI=1S/C4H5ClN2.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3H2,(H,6,7);1H
InChIKeyIPKKDQOUBFUVGT-UHFFFAOYSA-N
MW153.01 g/mol
LogP1.57
Rot. Bonds1

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

5-(chloromethyl)-1H-pyrazole;hydrochloride (PubChem CID 22990480) has the molecular formula C4H6Cl2N2 and a molecular weight of 153.01 g/mol. Its IUPAC name is 5-(chloromethyl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-1H-pyrazole;hydrochloride
PubChem CID22990480
Molecular FormulaC4H6Cl2N2
Molecular Weight153.01 g/mol
Exact Mass151.99
IUPAC Name5-(chloromethyl)-1H-pyrazole;hydrochloride
SMILESCl.ClCc1ccn[nH]1
InChIInChI=1S/C4H5ClN2.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3H2,(H,6,7);1H
InChIKeyIPKKDQOUBFUVGT-UHFFFAOYSA-N
XLogP1.57
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.01
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1H-pyrazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1H-pyrazole;hydrochloride?
The IUPAC name of 5-(chloromethyl)-1H-pyrazole;hydrochloride (CID 22990480) is 5-(chloromethyl)-1H-pyrazole;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-1H-pyrazole;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-1H-pyrazole;hydrochloride is Cl.ClCc1ccn[nH]1.
What is the InChIKey of 5-(chloromethyl)-1H-pyrazole;hydrochloride?
The InChIKey is IPKKDQOUBFUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3H2,(H,6,7);1H.
What are the key properties of 5-(chloromethyl)-1H-pyrazole;hydrochloride?
5-(chloromethyl)-1H-pyrazole;hydrochloride has a molecular weight of 153.01 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 22990480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).