(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one

C22H20ClF2N3O5S — CID 156875981

IUPAC(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
SMILESC[C@@H](O)[C@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1ccccc1Cl
InChIInChI=1S/C22H20ClF2N3O5S/c1-13(29)20(17-4-2-3-5-18(17)23)21(30)27-10-14-11-28(26-19(14)12-27)34(31,32)16-8-6-15(7-9-16)33-22(24)25/h2-9,11,13,20,22,29H,10,12H2,1H3/t13-,20+/m1/s1
InChIKeyVUESKXLOCBGLEG-XCLFUZPHSA-N
MW511.93 g/mol
LogP3.38
Rot. Bonds7

About (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one

(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one (PubChem CID 156875981) has the molecular formula C22H20ClF2N3O5S and a molecular weight of 511.93 g/mol. Its IUPAC name is (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
PubChem CID156875981
Molecular FormulaC22H20ClF2N3O5S
Molecular Weight511.93 g/mol
Exact Mass511.08
IUPAC Name(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
SMILESC[C@@H](O)[C@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1ccccc1Cl
InChIInChI=1S/C22H20ClF2N3O5S/c1-13(29)20(17-4-2-3-5-18(17)23)21(30)27-10-14-11-28(26-19(14)12-27)34(31,32)16-8-6-15(7-9-16)33-22(24)25/h2-9,11,13,20,22,29H,10,12H2,1H3/t13-,20+/m1/s1
InChIKeyVUESKXLOCBGLEG-XCLFUZPHSA-N
XLogP3.38
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one with MolForge

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Related Compounds

N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
CID 156875945
2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 166772723
N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
CID 156875889
N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
CID 166782782
(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
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875780
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride
CID 156876013
tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate
CID 166772733
(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
(2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 164872214
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one?
The IUPAC name of (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) is (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one?
The canonical SMILES for (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one is C[C@@H](O)[C@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1ccccc1Cl.
What is the InChIKey of (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one?
The InChIKey is VUESKXLOCBGLEG-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H20ClF2N3O5S/c1-13(29)20(17-4-2-3-5-18(17)23)21(30)27-10-14-11-28(26-19(14)12-27)34(31,32)16-8-6-15(7-9-16)33-22(24)25/h2-9,11,13,20,22,29H,10,12H2,1H3/t13-,20+/m1/s1.
What are the key properties of (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one?
(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one has a molecular weight of 511.93 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 156875981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).