4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride

C6H6BrClN2O — CID 19619563

IUPAC4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride
SMILESCc1c(Br)c(C(=O)Cl)nn1C
InChIInChI=1S/C6H6BrClN2O/c1-3-4(7)5(6(8)11)9-10(3)2/h1-2H3
InChIKeyAGNCUIDMDNDBBT-UHFFFAOYSA-N
MW237.48 g/mol
LogP1.87
Rot. Bonds1

About 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride

4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride (PubChem CID 19619563) has the molecular formula C6H6BrClN2O and a molecular weight of 237.48 g/mol. Its IUPAC name is 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride
PubChem CID19619563
Molecular FormulaC6H6BrClN2O
Molecular Weight237.48 g/mol
Exact Mass235.94
IUPAC Name4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride
SMILESCc1c(Br)c(C(=O)Cl)nn1C
InChIInChI=1S/C6H6BrClN2O/c1-3-4(7)5(6(8)11)9-10(3)2/h1-2H3
InChIKeyAGNCUIDMDNDBBT-UHFFFAOYSA-N
XLogP1.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride?
The IUPAC name of 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride (CID 19619563) is 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride?
The canonical SMILES for 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride is Cc1c(Br)c(C(=O)Cl)nn1C.
What is the InChIKey of 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride?
The InChIKey is AGNCUIDMDNDBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2O/c1-3-4(7)5(6(8)11)9-10(3)2/h1-2H3.
What are the key properties of 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride?
4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride has a molecular weight of 237.48 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 19619563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).