1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

C15H16N2O3 — CID 103023819

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cccc3c2OCCO3)cn1
InChIInChI=1S/C15H16N2O3/c1-17-10-11(9-16-17)5-6-13(18)12-3-2-4-14-15(12)20-8-7-19-14/h2-4,9-10H,5-8H2,1H3
InChIKeyZMYAZACHUFIQGR-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.01
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 103023819) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID103023819
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cccc3c2OCCO3)cn1
InChIInChI=1S/C15H16N2O3/c1-17-10-11(9-16-17)5-6-13(18)12-3-2-4-14-15(12)20-8-7-19-14/h2-4,9-10H,5-8H2,1H3
InChIKeyZMYAZACHUFIQGR-UHFFFAOYSA-N
XLogP2.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
CID 105082292
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062740
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 103024106
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
CID 105084270
1-(5-methylfuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024085
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007457
1-(5-chlorofuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106691371
3-(1-methylpyrazol-4-yl)-1-pyridin-3-ylpropan-1-one
CID 103007248
1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 103023819) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)c2cccc3c2OCCO3)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is ZMYAZACHUFIQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17-10-11(9-16-17)5-6-13(18)12-3-2-4-14-15(12)20-8-7-19-14/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 272.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 103023819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).