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

C16H18N2O3 — CID 2965114

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1
InChIInChI=1S/C16H18N2O3/c1-11-9-12(2)18(17-11)16(19)8-7-13-10-20-14-5-3-4-6-15(14)21-13/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyWHYTXTOVMXXBCR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.76
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 2965114) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID2965114
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1
InChIInChI=1S/C16H18N2O3/c1-11-9-12(2)18(17-11)16(19)8-7-13-10-20-14-5-3-4-6-15(14)21-13/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyWHYTXTOVMXXBCR-UHFFFAOYSA-N
XLogP2.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 2965114) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is WHYTXTOVMXXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-9-12(2)18(17-11)16(19)8-7-13-10-20-14-5-3-4-6-15(14)21-13/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 2965114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).