1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride

C9H13FN2O3 — CID 89454227

IUPAC1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
SMILESF.O=C(O)c1cnn(C2CCCCO2)c1
InChIInChI=1S/C9H12N2O3.FH/c12-9(13)7-5-10-11(6-7)8-3-1-2-4-14-8;/h5-6,8H,1-4H2,(H,12,13);1H
InChIKeySLHLJVUSVIIGST-UHFFFAOYSA-N
MW216.21 g/mol
LogP1.43
Rot. Bonds2

About 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride

1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride (PubChem CID 89454227) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride.

Molecular Properties

Compound Name1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
PubChem CID89454227
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
SMILESF.O=C(O)c1cnn(C2CCCCO2)c1
InChIInChI=1S/C9H12N2O3.FH/c12-9(13)7-5-10-11(6-7)8-3-1-2-4-14-8;/h5-6,8H,1-4H2,(H,12,13);1H
InChIKeySLHLJVUSVIIGST-UHFFFAOYSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride?
The IUPAC name of 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride (CID 89454227) is 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride.
What is the SMILES notation for 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride?
The canonical SMILES for 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride is F.O=C(O)c1cnn(C2CCCCO2)c1.
What is the InChIKey of 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride?
The InChIKey is SLHLJVUSVIIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.FH/c12-9(13)7-5-10-11(6-7)8-3-1-2-4-14-8;/h5-6,8H,1-4H2,(H,12,13);1H.
What are the key properties of 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride?
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride has a molecular weight of 216.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride is sourced from PubChem (CID 89454227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).