5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole

C17H16N2O2 — CID 56643526

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
SMILESc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C17H16N2O2/c1-2-4-12(5-3-1)14-11-15(19-18-14)13-6-7-16-17(10-13)21-9-8-20-16/h1-7,10,15,19H,8-9,11H2
InChIKeyFBVAQWDQRHZKIR-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.90
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole (PubChem CID 56643526) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
PubChem CID56643526
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
SMILESc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C17H16N2O2/c1-2-4-12(5-3-1)14-11-15(19-18-14)13-6-7-16-17(10-13)21-9-8-20-16/h1-7,10,15,19H,8-9,11H2
InChIKeyFBVAQWDQRHZKIR-UHFFFAOYSA-N
XLogP2.90
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole (CID 56643526) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole is c1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole?
The InChIKey is FBVAQWDQRHZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-4-12(5-3-1)14-11-15(19-18-14)13-6-7-16-17(10-13)21-9-8-20-16/h1-7,10,15,19H,8-9,11H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole has a molecular weight of 280.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 56643526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).