[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol

C18H16N2O3 — CID 2060907

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol
SMILESOCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-11,21H,8-9,12H2
InChIKeyLFXGGWQGSIEWLR-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.80
Rot. Bonds3

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol (PubChem CID 2060907) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol
PubChem CID2060907
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol
SMILESOCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-11,21H,8-9,12H2
InChIKeyLFXGGWQGSIEWLR-UHFFFAOYSA-N
XLogP2.80
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol (CID 2060907) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol is OCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol?
The InChIKey is LFXGGWQGSIEWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-11,21H,8-9,12H2.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol has a molecular weight of 308.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 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-phenylpyrazol-4-yl]methanol is sourced from PubChem (CID 2060907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).