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

C13H23N3O3S2 — CID 90648824

IUPAC1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
SMILESCSCCCN1CCn2nc(C(O)CS(C)(=O)=O)cc2C1
InChIInChI=1S/C13H23N3O3S2/c1-20-7-3-4-15-5-6-16-11(9-15)8-12(14-16)13(17)10-21(2,18)19/h8,13,17H,3-7,9-10H2,1-2H3
InChIKeyBBVQDROIFRNNBB-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.53
Rot. Bonds7

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

1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol (PubChem CID 90648824) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
PubChem CID90648824
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Name1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
SMILESCSCCCN1CCn2nc(C(O)CS(C)(=O)=O)cc2C1
InChIInChI=1S/C13H23N3O3S2/c1-20-7-3-4-15-5-6-16-11(9-15)8-12(14-16)13(17)10-21(2,18)19/h8,13,17H,3-7,9-10H2,1-2H3
InChIKeyBBVQDROIFRNNBB-UHFFFAOYSA-N
XLogP0.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-methylsulfonylethanol?
The IUPAC name of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol (CID 90648824) is 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol.
What is the SMILES notation for 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The canonical SMILES for 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol is CSCCCN1CCn2nc(C(O)CS(C)(=O)=O)cc2C1.
What is the InChIKey of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The InChIKey is BBVQDROIFRNNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S2/c1-20-7-3-4-15-5-6-16-11(9-15)8-12(14-16)13(17)10-21(2,18)19/h8,13,17H,3-7,9-10H2,1-2H3.
What are the key properties of 1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol has a molecular weight of 333.48 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-methylsulfonylethanol is sourced from PubChem (CID 90648824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).