1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone

C14H14N2O3 — CID 82132469

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc3c(c2)OCCO3)n(C)n1
InChIInChI=1S/C14H14N2O3/c1-9(17)11-8-12(16(2)15-11)10-3-4-13-14(7-10)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRNQDPZLMJLCLLV-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.06
Rot. Bonds2

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone (PubChem CID 82132469) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
PubChem CID82132469
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc3c(c2)OCCO3)n(C)n1
InChIInChI=1S/C14H14N2O3/c1-9(17)11-8-12(16(2)15-11)10-3-4-13-14(7-10)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRNQDPZLMJLCLLV-UHFFFAOYSA-N
XLogP2.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone (CID 82132469) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone is CC(=O)c1cc(-c2ccc3c(c2)OCCO3)n(C)n1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone?
The InChIKey is RNQDPZLMJLCLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(17)11-8-12(16(2)15-11)10-3-4-13-14(7-10)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone has a molecular weight of 258.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 82132469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).