3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde

C17H17FN2O2 — CID 90463299

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCO2)nc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c18-15-7-4-13(5-8-15)6-9-16-14(12-21)11-20(19-16)17-3-1-2-10-22-17/h4-9,11-12,17H,1-3,10H2/b9-6+
InChIKeyIYZNXVGCNUZHTF-RMKNXTFCSA-N
MW300.33 g/mol
LogP3.70
Rot. Bonds4

About 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde

3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 90463299) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
PubChem CID90463299
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCO2)nc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c18-15-7-4-13(5-8-15)6-9-16-14(12-21)11-20(19-16)17-3-1-2-10-22-17/h4-9,11-12,17H,1-3,10H2/b9-6+
InChIKeyIYZNXVGCNUZHTF-RMKNXTFCSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.70
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 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde (CID 90463299) is 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde is O=Cc1cn(C2CCCCO2)nc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is IYZNXVGCNUZHTF-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-15-7-4-13(5-8-15)6-9-16-14(12-21)11-20(19-16)17-3-1-2-10-22-17/h4-9,11-12,17H,1-3,10H2/b9-6+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 300.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 90463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).