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

C6H6BrClN2O — CID 14995822

IUPAC4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride
SMILESCc1nn(C)c(C(=O)Cl)c1Br
InChIInChI=1S/C6H6BrClN2O/c1-3-4(7)5(6(8)11)10(2)9-3/h1-2H3
InChIKeyJKGPXKIVYCKEHI-UHFFFAOYSA-N
MW237.48 g/mol
LogP1.87
Rot. Bonds1

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

4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride (PubChem CID 14995822) has the molecular formula C6H6BrClN2O and a molecular weight of 237.48 g/mol. Its IUPAC name is 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride
PubChem CID14995822
Molecular FormulaC6H6BrClN2O
Molecular Weight237.48 g/mol
Exact Mass235.94
IUPAC Name4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride
SMILESCc1nn(C)c(C(=O)Cl)c1Br
InChIInChI=1S/C6H6BrClN2O/c1-3-4(7)5(6(8)11)10(2)9-3/h1-2H3
InChIKeyJKGPXKIVYCKEHI-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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Related Compounds

4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 843437
2,5-Dimethyl-2H-pyrazole-3-carbonyl chloride
CID 2736299
1,5-Dimethyl-1H-Pyrazole-3-Carbonyl Chloride
CID 2776364
4-Bromo-1-Ethyl-3-Methyl-1H-Pyrazole-5-Carbonyl Chloride
CID 2799300
4-chloro-1,3-dimethyl-1H-pyrazole-5-carbaldehyde
CID 50896588
4-bromo-1,5-dimethyl-1H-pyrazole-3-carbaldehyde
CID 82396995
4-bromo-1,3-dimethyl-1H-pyrazole-5-carbaldehyde
CID 82396994
4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride
CID 14995820
1,3,4-Trimethyl-1H-pyrazole-5-carbonyl chloride
CID 45081425
4-Chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride
CID 139236855
4-Bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride
CID 90072223
2,5-Dimethyl-4-(trifluoromethyl)pyrazole-3-carbonyl chloride
CID 123480848

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride?
The IUPAC name of 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride (CID 14995822) is 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride?
The canonical SMILES for 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride is Cc1nn(C)c(C(=O)Cl)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride?
The InChIKey is JKGPXKIVYCKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2O/c1-3-4(7)5(6(8)11)10(2)9-3/h1-2H3.
What are the key properties of 4-bromo-1,3-dimethylpyrazole-5-carbonyl chloride?
4-bromo-1,3-dimethylpyrazole-5-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-1,3-dimethylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 14995822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).