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

C6H8BrClN2 — CID 131217519

IUPAC4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CCl)c1Br
InChIInChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)10(2)9-4/h3H2,1-2H3
InChIKeyFKUBMQFNYHKKFS-UHFFFAOYSA-N
MW223.50 g/mol
LogP2.23
Rot. Bonds1

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

4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole (PubChem CID 131217519) has the molecular formula C6H8BrClN2 and a molecular weight of 223.50 g/mol. Its IUPAC name is 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole
PubChem CID131217519
Molecular FormulaC6H8BrClN2
Molecular Weight223.50 g/mol
Exact Mass221.96
IUPAC Name4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CCl)c1Br
InChIInChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)10(2)9-4/h3H2,1-2H3
InChIKeyFKUBMQFNYHKKFS-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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Related Compounds

4-Bromo-1,3,5-trimethylpyrazole
CID 519181
4-chloro-1,3,5-trimethyl-1 H-pyrazole
CID 13951696
4-bromo-3,5-dimethyl-1H-pyrazole-1-methanol
CID 96714
5-(chloromethyl)-1,3-dimethyl-1H-pyrazole
CID 4961270
4-bromo-5-chloro-1,3-dimethyl-1H-pyrazole
CID 19744223
4-bromo-3,5-dimethyl-1-propyl-1H-pyrazole
CID 21859703
4-Bromo-1,5-Dimethyl-3-(Trifluoromethyl)-1H-Pyrazole
CID 11859045
4-Bromo-3,5-dimethyl-1-(1-methylethyl)-1H-pyrazole
CID 51052065
4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 62128429
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile
CID 2778433
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
CID 1740874
4-(2-chloroethyl)-1,3,5-trimethyl-1H-pyrazole
CID 23005969

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole (CID 131217519) is 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole is Cc1nn(C)c(CCl)c1Br.
What is the InChIKey of 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole?
The InChIKey is FKUBMQFNYHKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)10(2)9-4/h3H2,1-2H3.
What are the key properties of 4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole?
4-bromo-5-(chloromethyl)-1,3-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-5-(chloromethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 131217519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).