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

C22H28FN3O4S — CID 167706449

IUPAC2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCN(C)C2=O
InChIInChI=1S/C22H28FN3O4S/c1-13(2)17-8-15(23)9-18(14(3)4)19(17)10-16(27)12-31(29,30)21-11-20-22(28)25(5)6-7-26(20)24-21/h8-9,11,13-14H,6-7,10,12H2,1-5H3
InChIKeyZEBKYWHTPAJJGE-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.94
Rot. Bonds7

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

2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167706449) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167706449
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCN(C)C2=O
InChIInChI=1S/C22H28FN3O4S/c1-13(2)17-8-15(23)9-18(14(3)4)19(17)10-16(27)12-31(29,30)21-11-20-22(28)25(5)6-7-26(20)24-21/h8-9,11,13-14H,6-7,10,12H2,1-5H3
InChIKeyZEBKYWHTPAJJGE-UHFFFAOYSA-N
XLogP2.94
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 167706449) is 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[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-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCN(C)C2=O.
What is the InChIKey of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ZEBKYWHTPAJJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-13(2)17-8-15(23)9-18(14(3)4)19(17)10-16(27)12-31(29,30)21-11-20-22(28)25(5)6-7-26(20)24-21/h8-9,11,13-14H,6-7,10,12H2,1-5H3.
What are the key properties of 2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 449.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 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-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167706449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).