2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C21H26FN3O4S — CID 167539330

IUPAC2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCNC2=O
InChIInChI=1S/C21H26FN3O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(26)11-30(28,29)20-10-19-21(27)23-5-6-25(19)24-20/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,27)
InChIKeyAYSOTMIJXZZINE-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.60
Rot. Bonds7

About 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167539330) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID167539330
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCNC2=O
InChIInChI=1S/C21H26FN3O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(26)11-30(28,29)20-10-19-21(27)23-5-6-25(19)24-20/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,27)
InChIKeyAYSOTMIJXZZINE-UHFFFAOYSA-N
XLogP2.60
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 167539330) is 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCNC2=O.
What is the InChIKey of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is AYSOTMIJXZZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(26)11-30(28,29)20-10-19-21(27)23-5-6-25(19)24-20/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,27).
What are the key properties of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 435.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167539330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).