1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one

C22H18FN3O5S — CID 166772783

IUPAC1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
SMILESO=C(C(CO)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccc4occc4c3)nc2C1
InChIInChI=1S/C22H18FN3O5S/c23-19-4-2-1-3-17(19)18(13-27)22(28)25-10-15-11-26(24-20(15)12-25)32(29,30)16-5-6-21-14(9-16)7-8-31-21/h1-9,11,18,27H,10,12-13H2
InChIKeyXBSYXGVEFWJQNO-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.62
Rot. Bonds5

About 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one

1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one (PubChem CID 166772783) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
PubChem CID166772783
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
SMILESO=C(C(CO)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccc4occc4c3)nc2C1
InChIInChI=1S/C22H18FN3O5S/c23-19-4-2-1-3-17(19)18(13-27)22(28)25-10-15-11-26(24-20(15)12-25)32(29,30)16-5-6-21-14(9-16)7-8-31-21/h1-9,11,18,27H,10,12-13H2
InChIKeyXBSYXGVEFWJQNO-UHFFFAOYSA-N
XLogP2.62
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
The IUPAC name of 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one (CID 166772783) is 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one is O=C(C(CO)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccc4occc4c3)nc2C1.
What is the InChIKey of 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
The InChIKey is XBSYXGVEFWJQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c23-19-4-2-1-3-17(19)18(13-27)22(28)25-10-15-11-26(24-20(15)12-25)32(29,30)16-5-6-21-14(9-16)7-8-31-21/h1-9,11,18,27H,10,12-13H2.
What are the key properties of 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one has a molecular weight of 455.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one is sourced from PubChem (CID 166772783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).