3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

C18H23N3O2S — CID 90649418

IUPAC3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCCSCCC(=O)N1CCn2nc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C18H23N3O2S/c1-2-24-11-8-17(22)20-9-10-21-15(13-20)12-16(19-21)18(23)14-6-4-3-5-7-14/h3-7,12,18,23H,2,8-11,13H2,1H3
InChIKeyYVBAGDXPIGSJFN-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.45
Rot. Bonds6

About 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 90649418) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID90649418
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCCSCCC(=O)N1CCn2nc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C18H23N3O2S/c1-2-24-11-8-17(22)20-9-10-21-15(13-20)12-16(19-21)18(23)14-6-4-3-5-7-14/h3-7,12,18,23H,2,8-11,13H2,1H3
InChIKeyYVBAGDXPIGSJFN-UHFFFAOYSA-N
XLogP2.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 91785151
2-ethylsulfanyl-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 91791063
(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99974789
(R)-[5-[(2-methyl-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99977570
1-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 90653276
3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 91789134
1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 123629266
[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126445172
1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(2-methylindol-1-yl)propan-1-one
CID 91828367
(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
CID 91794202
2-(3,5-dimethylpyrazol-1-yl)-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 91767864
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The IUPAC name of 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 90649418) is 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.
What is the SMILES notation for 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The canonical SMILES for 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is CCSCCC(=O)N1CCn2nc(C(O)c3ccccc3)cc2C1.
What is the InChIKey of 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is YVBAGDXPIGSJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-24-11-8-17(22)20-9-10-21-15(13-20)12-16(19-21)18(23)14-6-4-3-5-7-14/h3-7,12,18,23H,2,8-11,13H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 90649418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).