4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole

C6H8BrClN2 — CID 131510509

IUPAC4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole
SMILESCc1c(Br)c(CCl)nn1C
InChIInChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)9-10(4)2/h3H2,1-2H3
InChIKeyQJJCLVQVAKBNOE-UHFFFAOYSA-N
MW223.50 g/mol
LogP2.23
Rot. Bonds1

About 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole

4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole (PubChem CID 131510509) has the molecular formula C6H8BrClN2 and a molecular weight of 223.50 g/mol. Its IUPAC name is 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole
PubChem CID131510509
Molecular FormulaC6H8BrClN2
Molecular Weight223.50 g/mol
Exact Mass221.96
IUPAC Name4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole
SMILESCc1c(Br)c(CCl)nn1C
InChIInChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)9-10(4)2/h3H2,1-2H3
InChIKeyQJJCLVQVAKBNOE-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.50
LogP ≤ 52.23
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 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole?
The IUPAC name of 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole (CID 131510509) is 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole is Cc1c(Br)c(CCl)nn1C.
What is the InChIKey of 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole?
The InChIKey is QJJCLVQVAKBNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)9-10(4)2/h3H2,1-2H3.
What are the key properties of 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole?
4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole has a molecular weight of 223.50 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(chloromethyl)-1,5-dimethylpyrazole is sourced from PubChem (CID 131510509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).