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

C6H6ClFN2O — CID 10866879

IUPAC5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride
SMILESCc1nn(C)c(F)c1C(=O)Cl
InChIInChI=1S/C6H6ClFN2O/c1-3-4(5(7)11)6(8)10(2)9-3/h1-2H3
InChIKeyJKSOKTDAASTKIR-UHFFFAOYSA-N
MW176.58 g/mol
LogP1.25
Rot. Bonds1

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

5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride (PubChem CID 10866879) has the molecular formula C6H6ClFN2O and a molecular weight of 176.58 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride
PubChem CID10866879
Molecular FormulaC6H6ClFN2O
Molecular Weight176.58 g/mol
Exact Mass176.02
IUPAC Name5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride
SMILESCc1nn(C)c(F)c1C(=O)Cl
InChIInChI=1S/C6H6ClFN2O/c1-3-4(5(7)11)6(8)10(2)9-3/h1-2H3
InChIKeyJKSOKTDAASTKIR-UHFFFAOYSA-N
XLogP1.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.58
LogP ≤ 51.25
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

trimethyl-1H-pyrazole-4-carbonyl chloride
CID 13637622
5-Chloro-1,3-dimethylpyrazole-4-carboxaldehyde
CID 2777397
5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 1474979
5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride
CID 11745492
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1478459
3-(Difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carbonyl fluoride
CID 58526622
3-(Difluoromethyl)-1-methyl-1 H-pyrazole-4-carbonyl chloride
CID 15340110
5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl fluoride
CID 10855763
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 18975489
5-chloro-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 126995133
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 2794581
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 11298106

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride?
The IUPAC name of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride (CID 10866879) is 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride?
The canonical SMILES for 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride is Cc1nn(C)c(F)c1C(=O)Cl.
What is the InChIKey of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride?
The InChIKey is JKSOKTDAASTKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2O/c1-3-4(5(7)11)6(8)10(2)9-3/h1-2H3.
What are the key properties of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride?
5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride has a molecular weight of 176.58 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 10866879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).