3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde

C18H13FN2O3 — CID 3695554

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2F)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13FN2O3/c19-14-3-1-2-4-15(14)21-10-13(11-22)18(20-21)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9-11H,7-8H2
InChIKeyWZTSTXSYLSFEDF-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.26
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 3695554) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID3695554
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2F)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13FN2O3/c19-14-3-1-2-4-15(14)21-10-13(11-22)18(20-21)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9-11H,7-8H2
InChIKeyWZTSTXSYLSFEDF-UHFFFAOYSA-N
XLogP3.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde (CID 3695554) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2F)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is WZTSTXSYLSFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-14-3-1-2-4-15(14)21-10-13(11-22)18(20-21)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9-11H,7-8H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 324.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 3695554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).