1-(oxan-2-yl)pyrazole-4-carbonyl fluoride

C9H11FN2O2 — CID 86039217

IUPAC1-(oxan-2-yl)pyrazole-4-carbonyl fluoride
SMILESO=C(F)c1cnn(C2CCCCO2)c1
InChIInChI=1S/C9H11FN2O2/c10-9(13)7-5-11-12(6-7)8-3-1-2-4-14-8/h5-6,8H,1-4H2
InChIKeyYHDZEWWJNZTQGS-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.69
Rot. Bonds2

About 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride

1-(oxan-2-yl)pyrazole-4-carbonyl fluoride (PubChem CID 86039217) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride.

Molecular Properties

Compound Name1-(oxan-2-yl)pyrazole-4-carbonyl fluoride
PubChem CID86039217
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name1-(oxan-2-yl)pyrazole-4-carbonyl fluoride
SMILESO=C(F)c1cnn(C2CCCCO2)c1
InChIInChI=1S/C9H11FN2O2/c10-9(13)7-5-11-12(6-7)8-3-1-2-4-14-8/h5-6,8H,1-4H2
InChIKeyYHDZEWWJNZTQGS-UHFFFAOYSA-N
XLogP1.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride?
The IUPAC name of 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride (CID 86039217) is 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride.
What is the SMILES notation for 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride?
The canonical SMILES for 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride is O=C(F)c1cnn(C2CCCCO2)c1.
What is the InChIKey of 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride?
The InChIKey is YHDZEWWJNZTQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-9(13)7-5-11-12(6-7)8-3-1-2-4-14-8/h5-6,8H,1-4H2.
What are the key properties of 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride?
1-(oxan-2-yl)pyrazole-4-carbonyl fluoride has a molecular weight of 198.20 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)pyrazole-4-carbonyl fluoride is sourced from PubChem (CID 86039217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).