3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride

C6H4F4N2O — CID 58526622

IUPAC3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride
SMILESCn1nc(C(F)F)c(C(=O)F)c1F
InChIInChI=1S/C6H4F4N2O/c1-12-5(9)2(6(10)13)3(11-12)4(7)8/h4H,1H3
InChIKeyCXMYJZYKGYORER-UHFFFAOYSA-N
MW196.10 g/mol
LogP1.61
Rot. Bonds2

About 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride

3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride (PubChem CID 58526622) has the molecular formula C6H4F4N2O and a molecular weight of 196.10 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride
PubChem CID58526622
Molecular FormulaC6H4F4N2O
Molecular Weight196.10 g/mol
Exact Mass196.03
IUPAC Name3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride
SMILESCn1nc(C(F)F)c(C(=O)F)c1F
InChIInChI=1S/C6H4F4N2O/c1-12-5(9)2(6(10)13)3(11-12)4(7)8/h4H,1H3
InChIKeyCXMYJZYKGYORER-UHFFFAOYSA-N
XLogP1.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.10
LogP ≤ 51.61
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

5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl fluoride
CID 10855763
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 18975489
5-Fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 23361723
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 11298106
2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 54593392
1-ethyl-5-fluoro-3-methyl-1H-pyrazole-4-carbaldehyde
CID 119056208
1-(Difluoromethyl)-3,5-dimethylpyrazole-4-carboxamide
CID 4773813
5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride
CID 10866879
4-acetyl-1,5-dimethyl-3-trifluoromethyl-1H-pyrazole
CID 11858719
1-(5-Fluoro-1,3-dimethylpyrazol-4-yl)ethanone
CID 18718222
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 19754692
3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carbaldehyde
CID 19754735

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride (CID 58526622) is 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride is Cn1nc(C(F)F)c(C(=O)F)c1F.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride?
The InChIKey is CXMYJZYKGYORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2O/c1-12-5(9)2(6(10)13)3(11-12)4(7)8/h4H,1H3.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride?
3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride has a molecular weight of 196.10 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride is sourced from PubChem (CID 58526622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).