1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol

C12H21N3O2S — CID 90650107

IUPAC1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
SMILESCSCCCN1CCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C12H21N3O2S/c1-18-6-2-3-14-4-5-15-10(8-14)7-11(13-15)12(17)9-16/h7,12,16-17H,2-6,8-9H2,1H3
InChIKeySTCKJQBCFUDLRA-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.48
Rot. Bonds6

About 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol

1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol (PubChem CID 90650107) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
PubChem CID90650107
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
SMILESCSCCCN1CCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C12H21N3O2S/c1-18-6-2-3-14-4-5-15-10(8-14)7-11(13-15)12(17)9-16/h7,12,16-17H,2-6,8-9H2,1H3
InChIKeySTCKJQBCFUDLRA-UHFFFAOYSA-N
XLogP0.48
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol (CID 90650107) is 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol is CSCCCN1CCn2nc(C(O)CO)cc2C1.
What is the InChIKey of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol?
The InChIKey is STCKJQBCFUDLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-18-6-2-3-14-4-5-15-10(8-14)7-11(13-15)12(17)9-16/h7,12,16-17H,2-6,8-9H2,1H3.
What are the key properties of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol?
1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol has a molecular weight of 271.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90650107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).