3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol

C13H14N2O3 — CID 114993128

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
SMILESOC(c1cn[nH]c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14N2O3/c16-13(10-7-14-15-8-10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8,13,16H,1,4-5H2,(H,14,15)
InChIKeyLFFZIDAXRIDTNP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol (PubChem CID 114993128) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
PubChem CID114993128
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
SMILESOC(c1cn[nH]c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14N2O3/c16-13(10-7-14-15-8-10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8,13,16H,1,4-5H2,(H,14,15)
InChIKeyLFFZIDAXRIDTNP-UHFFFAOYSA-N
XLogP1.65
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol
CID 114993447
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102646519
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
CID 115481169
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxy-2-pyridinyl)methanol
CID 103348038

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol (CID 114993128) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol is OC(c1cn[nH]c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol?
The InChIKey is LFFZIDAXRIDTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-13(10-7-14-15-8-10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8,13,16H,1,4-5H2,(H,14,15).
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol has a molecular weight of 246.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol is sourced from PubChem (CID 114993128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).