ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

C21H27N3O2S — CID 164872190

IUPACethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
SMILESC=C/C(=C\C)Sn1cc2c(n1)CN(C(=O)CCO)C2.CCc1ccccc1
InChIInChI=1S/C13H17N3O2S.C8H10/c1-3-11(4-2)19-16-8-10-7-15(9-12(10)14-16)13(18)5-6-17;1-2-8-6-4-3-5-7-8/h3-4,8,17H,1,5-7,9H2,2H3;3-7H,2H2,1H3/b11-4+;
InChIKeySDWRGAPEYIQXSL-SODSUQDMSA-N
MW385.53 g/mol
LogP3.94
Rot. Bonds6

About ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (PubChem CID 164872190) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Nameethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
PubChem CID164872190
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Nameethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
SMILESC=C/C(=C\C)Sn1cc2c(n1)CN(C(=O)CCO)C2.CCc1ccccc1
InChIInChI=1S/C13H17N3O2S.C8H10/c1-3-11(4-2)19-16-8-10-7-15(9-12(10)14-16)13(18)5-6-17;1-2-8-6-4-3-5-7-8/h3-4,8,17H,1,5-7,9H2,2H3;3-7H,2H2,1H3/b11-4+;
InChIKeySDWRGAPEYIQXSL-SODSUQDMSA-N
XLogP3.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one with MolForge

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Related Compounds

benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 164872042
1-(1,3-dihydroisoindol-2-yl)butan-1-one
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1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-phenylpropan-1-one
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ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
CID 142480222
2-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 175094373
2-(2-chlorophenyl)-1-[2-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
CID 164872073
2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 121190905
ethylbenzene;2-methylbut-2-ene
CID 145143829
butane-2,3-dione;ethylbenzene
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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The IUPAC name of ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (CID 164872190) is ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.
What is the SMILES notation for ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The canonical SMILES for ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is C=C/C(=C\C)Sn1cc2c(n1)CN(C(=O)CCO)C2.CCc1ccccc1.
What is the InChIKey of ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The InChIKey is SDWRGAPEYIQXSL-SODSUQDMSA-N. The full InChI is InChI=1S/C13H17N3O2S.C8H10/c1-3-11(4-2)19-16-8-10-7-15(9-12(10)14-16)13(18)5-6-17;1-2-8-6-4-3-5-7-8/h3-4,8,17H,1,5-7,9H2,2H3;3-7H,2H2,1H3/b11-4+;.
What are the key properties of ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one has a molecular weight of 385.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 164872190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).