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

C17H17FN2O2 — CID 175333374

IUPAC3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESC=C(c1ccc(F)cc1)c1nn(C2CCCCO2)cc1C=O
InChIInChI=1S/C17H17FN2O2/c1-12(13-5-7-15(18)8-6-13)17-14(11-21)10-20(19-17)16-4-2-3-9-22-16/h5-8,10-11,16H,1-4,9H2
InChIKeyCGZGPILLIBSEGP-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.60
Rot. Bonds4

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

3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 175333374) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
PubChem CID175333374
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESC=C(c1ccc(F)cc1)c1nn(C2CCCCO2)cc1C=O
InChIInChI=1S/C17H17FN2O2/c1-12(13-5-7-15(18)8-6-13)17-14(11-21)10-20(19-17)16-4-2-3-9-22-16/h5-8,10-11,16H,1-4,9H2
InChIKeyCGZGPILLIBSEGP-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde (CID 175333374) is 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde is C=C(c1ccc(F)cc1)c1nn(C2CCCCO2)cc1C=O.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is CGZGPILLIBSEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-12(13-5-7-15(18)8-6-13)17-14(11-21)10-20(19-17)16-4-2-3-9-22-16/h5-8,10-11,16H,1-4,9H2.
What are the key properties of 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 300.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 175333374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).