4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one

C13H14N2O3 — CID 10467085

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O3/c1-8-10(13(16)15-14-8)6-9-2-3-11-12(7-9)18-5-4-17-11/h2-3,7H,4-6H2,1H3,(H2,14,15,16)
InChIKeySPPCBYHLOBFHEZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.37
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 10467085) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID10467085
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O3/c1-8-10(13(16)15-14-8)6-9-2-3-11-12(7-9)18-5-4-17-11/h2-3,7H,4-6H2,1H3,(H2,14,15,16)
InChIKeySPPCBYHLOBFHEZ-UHFFFAOYSA-N
XLogP1.37
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylaminomethyl)-1H-pyridin-2-one
CID 82517574
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-dimethylimidazole
CID 59037622
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547184
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one (CID 10467085) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is SPPCBYHLOBFHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-10(13(16)15-14-8)6-9-2-3-11-12(7-9)18-5-4-17-11/h2-3,7H,4-6H2,1H3,(H2,14,15,16).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 246.27 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10467085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).