1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone

C15H24N4O2S — CID 90648123

IUPAC1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
SMILESO=C(CSCCN1CCCC1)N1CCn2nc(CO)cc2C1
InChIInChI=1S/C15H24N4O2S/c20-11-13-9-14-10-18(5-6-19(14)16-13)15(21)12-22-8-7-17-3-1-2-4-17/h9,20H,1-8,10-12H2
InChIKeyJUQJWNCYQPJQJR-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.55
Rot. Bonds6

About 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone (PubChem CID 90648123) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
PubChem CID90648123
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
SMILESO=C(CSCCN1CCCC1)N1CCn2nc(CO)cc2C1
InChIInChI=1S/C15H24N4O2S/c20-11-13-9-14-10-18(5-6-19(14)16-13)15(21)12-22-8-7-17-3-1-2-4-17/h9,20H,1-8,10-12H2
InChIKeyJUQJWNCYQPJQJR-UHFFFAOYSA-N
XLogP0.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
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-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone (CID 90648123) is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone is O=C(CSCCN1CCCC1)N1CCn2nc(CO)cc2C1.
What is the InChIKey of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
The InChIKey is JUQJWNCYQPJQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c20-11-13-9-14-10-18(5-6-19(14)16-13)15(21)12-22-8-7-17-3-1-2-4-17/h9,20H,1-8,10-12H2.
What are the key properties of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone has a molecular weight of 324.45 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone is sourced from PubChem (CID 90648123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).