5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde

C9H11FN2O2 — CID 115021323

IUPAC5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C2CCOCC2)c1F
InChIInChI=1S/C9H11FN2O2/c10-9-7(6-13)5-11-12(9)8-1-3-14-4-2-8/h5-6,8H,1-4H2
InChIKeyMCKJDVJZXNTTMK-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.19
Rot. Bonds2

About 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde

5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde (PubChem CID 115021323) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde
PubChem CID115021323
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C2CCOCC2)c1F
InChIInChI=1S/C9H11FN2O2/c10-9-7(6-13)5-11-12(9)8-1-3-14-4-2-8/h5-6,8H,1-4H2
InChIKeyMCKJDVJZXNTTMK-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde (CID 115021323) is 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde is O=Cc1cnn(C2CCOCC2)c1F.
What is the InChIKey of 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is MCKJDVJZXNTTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-9-7(6-13)5-11-12(9)8-1-3-14-4-2-8/h5-6,8H,1-4H2.
What are the key properties of 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde?
5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 198.20 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(oxan-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 115021323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).