2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

C13H13N3O2S — CID 156875675

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESc1cc2c(cc1Sn1cc3c(n1)CNC3)OCCO2
InChIInChI=1S/C13H13N3O2S/c1-2-12-13(18-4-3-17-12)5-10(1)19-16-8-9-6-14-7-11(9)15-16/h1-2,5,8,14H,3-4,6-7H2
InChIKeyXURZUJWOMSTTSN-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.81
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (PubChem CID 156875675) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
PubChem CID156875675
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESc1cc2c(cc1Sn1cc3c(n1)CNC3)OCCO2
InChIInChI=1S/C13H13N3O2S/c1-2-12-13(18-4-3-17-12)5-10(1)19-16-8-9-6-14-7-11(9)15-16/h1-2,5,8,14H,3-4,6-7H2
InChIKeyXURZUJWOMSTTSN-UHFFFAOYSA-N
XLogP1.81
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole with MolForge

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Related Compounds

6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 156875851
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856283
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
CID 115478402
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol
CID 103074223
1-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856269
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
CID 117034778
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-methyl-3-propylpyrazol-4-amine
CID 115478297
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (CID 156875675) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is c1cc2c(cc1Sn1cc3c(n1)CNC3)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The InChIKey is XURZUJWOMSTTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-12-13(18-4-3-17-12)5-10(1)19-16-8-9-6-14-7-11(9)15-16/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole has a molecular weight of 275.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 156875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).