1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone

C20H17F2N3O2S — CID 166782739

IUPAC1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C20H17F2N3O2S/c21-20(22)27-16-6-8-17(9-7-16)28-25-12-15-11-24(13-18(15)23-25)19(26)10-14-4-2-1-3-5-14/h1-9,12,20H,10-11,13H2
InChIKeyWYBWAEHHYTWMFG-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.12
Rot. Bonds6

About 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone

1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone (PubChem CID 166782739) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
PubChem CID166782739
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C20H17F2N3O2S/c21-20(22)27-16-6-8-17(9-7-16)28-25-12-15-11-24(13-18(15)23-25)19(26)10-14-4-2-1-3-5-14/h1-9,12,20H,10-11,13H2
InChIKeyWYBWAEHHYTWMFG-UHFFFAOYSA-N
XLogP4.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one
CID 156875613
2-Amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
CID 156875620
2-Amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 156875635
1-[2-[4-(Difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-phenylpropan-1-one
CID 156875651
2-Amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 156875664
1-[2-[4-(Difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone
CID 156875669
(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone
CID 156875678
2-Amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 156875684
1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
CID 156875689
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 156875691
2-(2-Chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 156875698
(2R)-2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 156875707

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone (CID 166782739) is 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
The InChIKey is WYBWAEHHYTWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-20(22)27-16-6-8-17(9-7-16)28-25-12-15-11-24(13-18(15)23-25)19(26)10-14-4-2-1-3-5-14/h1-9,12,20H,10-11,13H2.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone has a molecular weight of 401.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone is sourced from PubChem (CID 166782739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).