3,5-bis(chloromethyl)-1H-pyrazole

C5H6Cl2N2 — CID 10998058

IUPAC3,5-bis(chloromethyl)-1H-pyrazole
SMILESClCc1cc(CCl)[nH]n1
InChIInChI=1S/C5H6Cl2N2/c6-2-4-1-5(3-7)9-8-4/h1H,2-3H2,(H,8,9)
InChIKeyMZGJUQSZWVIRFP-UHFFFAOYSA-N
MW165.02 g/mol
LogP1.89
Rot. Bonds2

About 3,5-bis(chloromethyl)-1H-pyrazole

3,5-bis(chloromethyl)-1H-pyrazole (PubChem CID 10998058) has the molecular formula C5H6Cl2N2 and a molecular weight of 165.02 g/mol. Its IUPAC name is 3,5-bis(chloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3,5-bis(chloromethyl)-1H-pyrazole
PubChem CID10998058
Molecular FormulaC5H6Cl2N2
Molecular Weight165.02 g/mol
Exact Mass163.99
IUPAC Name3,5-bis(chloromethyl)-1H-pyrazole
SMILESClCc1cc(CCl)[nH]n1
InChIInChI=1S/C5H6Cl2N2/c6-2-4-1-5(3-7)9-8-4/h1H,2-3H2,(H,8,9)
InChIKeyMZGJUQSZWVIRFP-UHFFFAOYSA-N
XLogP1.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 51.89
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 3,5-bis(chloromethyl)-1H-pyrazole?
The IUPAC name of 3,5-bis(chloromethyl)-1H-pyrazole (CID 10998058) is 3,5-bis(chloromethyl)-1H-pyrazole.
What is the SMILES notation for 3,5-bis(chloromethyl)-1H-pyrazole?
The canonical SMILES for 3,5-bis(chloromethyl)-1H-pyrazole is ClCc1cc(CCl)[nH]n1.
What is the InChIKey of 3,5-bis(chloromethyl)-1H-pyrazole?
The InChIKey is MZGJUQSZWVIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2N2/c6-2-4-1-5(3-7)9-8-4/h1H,2-3H2,(H,8,9).
What are the key properties of 3,5-bis(chloromethyl)-1H-pyrazole?
3,5-bis(chloromethyl)-1H-pyrazole has a molecular weight of 165.02 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(chloromethyl)-1H-pyrazole is sourced from PubChem (CID 10998058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).