2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

C12H17N5O2S — CID 91841556

IUPAC2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESCSCc1noc(CN2Cc3cnn(CCO)c3C2)n1
InChIInChI=1S/C12H17N5O2S/c1-20-8-11-14-12(19-15-11)7-16-5-9-4-13-17(2-3-18)10(9)6-16/h4,18H,2-3,5-8H2,1H3
InChIKeyNJYUSPJSLQZHEA-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.64
Rot. Bonds6

About 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (PubChem CID 91841556) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
PubChem CID91841556
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESCSCc1noc(CN2Cc3cnn(CCO)c3C2)n1
InChIInChI=1S/C12H17N5O2S/c1-20-8-11-14-12(19-15-11)7-16-5-9-4-13-17(2-3-18)10(9)6-16/h4,18H,2-3,5-8H2,1H3
InChIKeyNJYUSPJSLQZHEA-UHFFFAOYSA-N
XLogP0.64
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (CID 91841556) is 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is CSCc1noc(CN2Cc3cnn(CCO)c3C2)n1.
What is the InChIKey of 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The InChIKey is NJYUSPJSLQZHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-20-8-11-14-12(19-15-11)7-16-5-9-4-13-17(2-3-18)10(9)6-16/h4,18H,2-3,5-8H2,1H3.
What are the key properties of 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol has a molecular weight of 295.37 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is sourced from PubChem (CID 91841556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).