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

C6H6F2N2O — CID 10855763

IUPAC5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride
SMILESCc1nn(C)c(F)c1C(=O)F
InChIInChI=1S/C6H6F2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3
InChIKeyFSLWXANTEMFPRQ-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.98
Rot. Bonds1

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

5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride (PubChem CID 10855763) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride.

Molecular Properties

Compound Name5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride
PubChem CID10855763
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride
SMILESCc1nn(C)c(F)c1C(=O)F
InChIInChI=1S/C6H6F2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3
InChIKeyFSLWXANTEMFPRQ-UHFFFAOYSA-N
XLogP0.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.98
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 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride?
The IUPAC name of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride (CID 10855763) is 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride.
What is the SMILES notation for 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride?
The canonical SMILES for 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride is Cc1nn(C)c(F)c1C(=O)F.
What is the InChIKey of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride?
The InChIKey is FSLWXANTEMFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3.
What are the key properties of 5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride?
5-fluoro-1,3-dimethylpyrazole-4-carbonyl fluoride has a molecular weight of 160.12 g/mol, XLogP of 0.98, 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 fluoride is sourced from PubChem (CID 10855763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).