1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone

C14H14N2O3 — CID 114965179

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H14N2O3/c1-16-9-10(8-15-16)6-12(17)11-2-3-13-14(7-11)19-5-4-18-13/h2-3,7-9H,4-6H2,1H3
InChIKeySIIRAVOGQCKZOB-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.62
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 114965179) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID114965179
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H14N2O3/c1-16-9-10(8-15-16)6-12(17)11-2-3-13-14(7-11)19-5-4-18-13/h2-3,7-9H,4-6H2,1H3
InChIKeySIIRAVOGQCKZOB-UHFFFAOYSA-N
XLogP1.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanone
CID 61438536
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981251
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
1-(furan-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 62717295

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone (CID 114965179) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is SIIRAVOGQCKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16-9-10(8-15-16)6-12(17)11-2-3-13-14(7-11)19-5-4-18-13/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 258.28 g/mol, XLogP of 1.62, 3 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-6-yl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114965179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).