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

C14H23N3O3S3 — CID 91763754

IUPAC1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(O)c1cc2n(n1)CCN(C1CSCCSC1)C2
InChIInChI=1S/C14H23N3O3S3/c1-23(19,20)10-14(18)13-6-11-7-16(2-3-17(11)15-13)12-8-21-4-5-22-9-12/h6,12,14,18H,2-5,7-10H2,1H3
InChIKeyFGJCITRCRSUWGF-UHFFFAOYSA-N
MW377.56 g/mol
LogP0.63
Rot. Bonds4

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

1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol (PubChem CID 91763754) has the molecular formula C14H23N3O3S3 and a molecular weight of 377.56 g/mol. Its IUPAC name is 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
PubChem CID91763754
Molecular FormulaC14H23N3O3S3
Molecular Weight377.56 g/mol
Exact Mass377.09
IUPAC Name1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(O)c1cc2n(n1)CCN(C1CSCCSC1)C2
InChIInChI=1S/C14H23N3O3S3/c1-23(19,20)10-14(18)13-6-11-7-16(2-3-17(11)15-13)12-8-21-4-5-22-9-12/h6,12,14,18H,2-5,7-10H2,1H3
InChIKeyFGJCITRCRSUWGF-UHFFFAOYSA-N
XLogP0.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol with MolForge

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Related Compounds

1-{5-[2-(Phenylsulfonyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}ethanol
CID 91769426
1-(5-Cycloheptyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-(methylsulfonyl)ethanol
CID 90649862
1-[5-(Cyclopentylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-2-(methylsulfonyl)ethanol
CID 90653985
1-[5-(Azepan-1-ylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propan-1-ol
CID 91784532
[3-iodo-5-(2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 170434633
[5-(2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 170435566
ethane;methane;[5-(2-methylsulfanylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 170618264
1-[5-(2-Ethylbutanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-2-(methylsulfonyl)ethanol
CID 90647364
1-(5-Cyclopentyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-(methylsulfonyl)ethanol
CID 90647566
3-[5-(1,4-dithiepan-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide
CID 90648131
2-(Methylsulfonyl)-1-{5-[3-(methylthio)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}ethanol
CID 90648824
2-(Methylsulfonyl)-1-[5-(1-propylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]ethanol
CID 90649112

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The IUPAC name of 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol (CID 91763754) is 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol.
What is the SMILES notation for 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The canonical SMILES for 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol is CS(=O)(=O)CC(O)c1cc2n(n1)CCN(C1CSCCSC1)C2.
What is the InChIKey of 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The InChIKey is FGJCITRCRSUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S3/c1-23(19,20)10-14(18)13-6-11-7-16(2-3-17(11)15-13)12-8-21-4-5-22-9-12/h6,12,14,18H,2-5,7-10H2,1H3.
What are the key properties of 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol has a molecular weight of 377.56 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol is sourced from PubChem (CID 91763754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).