2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol

C17H15FN2O3 — CID 2922900

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H15FN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2
InChIKeyQPQLOMOZRKPUDY-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.74
Rot. Bonds2

About 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol (PubChem CID 2922900) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
PubChem CID2922900
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H15FN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2
InChIKeyQPQLOMOZRKPUDY-UHFFFAOYSA-N
XLogP2.74
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol (CID 2922900) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol is Oc1ccc(F)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
The InChIKey is QPQLOMOZRKPUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2.
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol has a molecular weight of 314.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol is sourced from PubChem (CID 2922900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).