2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol

C12H12N2O3 — CID 114993447

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol
SMILESOC(c1cn[nH]c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N2O3/c15-12(9-6-13-14-7-9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-7,12,15H,3-4H2,(H,13,14)
InChIKeyXXWJSEMEFQKPNO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.26
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol

2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol (PubChem CID 114993447) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol
PubChem CID114993447
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol
SMILESOC(c1cn[nH]c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N2O3/c15-12(9-6-13-14-7-9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-7,12,15H,3-4H2,(H,13,14)
InChIKeyXXWJSEMEFQKPNO-UHFFFAOYSA-N
XLogP1.26
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
CID 114993128
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(4-cyclopropylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 79972232
2,3-dihydro-1,4-benzodioxin-6-yl(1H-indol-5-yl)methanol
CID 81437183
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 114634286
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylpyrimidin-4-yl)methanol
CID 115527889

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol (CID 114993447) is 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol is OC(c1cn[nH]c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol?
The InChIKey is XXWJSEMEFQKPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(9-6-13-14-7-9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-7,12,15H,3-4H2,(H,13,14).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol?
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol has a molecular weight of 232.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol is sourced from PubChem (CID 114993447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).