3-[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 167678815

IUPAC3-[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)c1cnn2c1C(=O)NCC2
InChIInChI=1S/C21H26FN3O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(26)11-30(28,29)19-10-24-25-6-5-23-21(27)20(19)25/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,27)
InChIKeyVFIDPGJVPZJHSH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.60
Rot. Bonds7

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

3-[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 167678815) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID167678815
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name3-[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)c1cnn2c1C(=O)NCC2
InChIInChI=1S/C21H26FN3O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(26)11-30(28,29)19-10-24-25-6-5-23-21(27)20(19)25/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,27)
InChIKeyVFIDPGJVPZJHSH-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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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167557008
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167697598
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 165169361
1-[3,4-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167613712
1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one
CID 158131778
3-(morpholin-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 175852638
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 138574785
1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167700102
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one
CID 158175462
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 159092232
3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 144863048
2-[4-cyano-2,6-di(propan-2-yl)phenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide;2-[4-cyano-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide;1-[2,6-di(propan-2-yl)-4-(trifluoromethyl)phenyl]-3-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]propan-2-one;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide;2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 167669033

Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[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 167678815) is 3-[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 3-[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 3-[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)c1cnn2c1C(=O)NCC2.
What is the InChIKey of 3-[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 VFIDPGJVPZJHSH-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)19-10-24-25-6-5-23-21(27)20(19)25/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,27).
What are the key properties of 3-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-[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 3-[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 167678815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).