2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one

C15H25N3O4S — CID 90647364

IUPAC2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCn2nc(C(O)CS(C)(=O)=O)cc2C1
InChIInChI=1S/C15H25N3O4S/c1-4-11(5-2)15(20)17-6-7-18-12(9-17)8-13(16-18)14(19)10-23(3,21)22/h8,11,14,19H,4-7,9-10H2,1-3H3
InChIKeyBCEZMCAMKCGNRF-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.74
Rot. Bonds6

About 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one

2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one (PubChem CID 90647364) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
PubChem CID90647364
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCn2nc(C(O)CS(C)(=O)=O)cc2C1
InChIInChI=1S/C15H25N3O4S/c1-4-11(5-2)15(20)17-6-7-18-12(9-17)8-13(16-18)14(19)10-23(3,21)22/h8,11,14,19H,4-7,9-10H2,1-3H3
InChIKeyBCEZMCAMKCGNRF-UHFFFAOYSA-N
XLogP0.74
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one (CID 90647364) is 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one is CCC(CC)C(=O)N1CCn2nc(C(O)CS(C)(=O)=O)cc2C1.
What is the InChIKey of 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one?
The InChIKey is BCEZMCAMKCGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-4-11(5-2)15(20)17-6-7-18-12(9-17)8-13(16-18)14(19)10-23(3,21)22/h8,11,14,19H,4-7,9-10H2,1-3H3.
What are the key properties of 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one?
2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one has a molecular weight of 343.45 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(1-hydroxy-2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one is sourced from PubChem (CID 90647364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).