(2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one

C20H20F3N5O4S — CID 164872205

IUPAC(2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESC[C@H](O)[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)(F)F)c3)nc2C1)c1ccccc1
InChIInChI=1S/C20H20F3N5O4S/c1-13(29)18(14-5-3-2-4-6-14)19(30)26-8-15-9-28(25-17(15)11-26)33(31,32)16-7-24-27(10-16)12-20(21,22)23/h2-7,9-10,13,18,29H,8,11-12H2,1H3/t13-,18+/m0/s1
InChIKeyWBEAFHCBTCGLLJ-SCLBCKFNSA-N
MW483.47 g/mol
LogP1.89
Rot. Bonds6

About (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one

(2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (PubChem CID 164872205) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
PubChem CID164872205
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name(2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESC[C@H](O)[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)(F)F)c3)nc2C1)c1ccccc1
InChIInChI=1S/C20H20F3N5O4S/c1-13(29)18(14-5-3-2-4-6-14)19(30)26-8-15-9-28(25-17(15)11-26)33(31,32)16-7-24-27(10-16)12-20(21,22)23/h2-7,9-10,13,18,29H,8,11-12H2,1H3/t13-,18+/m0/s1
InChIKeyWBEAFHCBTCGLLJ-SCLBCKFNSA-N
XLogP1.89
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
CID 164931956
(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one
CID 164931947
(2R)-1-[2-[1-(2-fluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 164872061
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one;(2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
CID 167680852
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one
CID 164872249
(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
CID 156875981
(2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one
CID 164931932
3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
CID 166772726
N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate
CID 167644963
(2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 167588258
2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 164931934

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (CID 164872205) is (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is C[C@H](O)[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)(F)F)c3)nc2C1)c1ccccc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The InChIKey is WBEAFHCBTCGLLJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c1-13(29)18(14-5-3-2-4-6-14)19(30)26-8-15-9-28(25-17(15)11-26)33(31,32)16-7-24-27(10-16)12-20(21,22)23/h2-7,9-10,13,18,29H,8,11-12H2,1H3/t13-,18+/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
(2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one has a molecular weight of 483.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 164872205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).