chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one

C22H22ClF2N3O2S — CID 156875898

IUPACchlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESCCCC(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1.Clc1ccccc1
InChIInChI=1S/C16H17F2N3O2S.C6H5Cl/c1-2-3-15(22)20-8-11-9-21(19-14(11)10-20)24-13-6-4-12(5-7-13)23-16(17)18;7-6-4-2-1-3-5-6/h4-7,9,16H,2-3,8,10H2,1H3;1-5H
InChIKeyIAIXEGXCIQITOJ-UHFFFAOYSA-N
MW465.95 g/mol
LogP6.02
Rot. Bonds6

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

chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (PubChem CID 156875898) has the molecular formula C22H22ClF2N3O2S and a molecular weight of 465.95 g/mol. Its IUPAC name is chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Namechlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
PubChem CID156875898
Molecular FormulaC22H22ClF2N3O2S
Molecular Weight465.95 g/mol
Exact Mass465.11
IUPAC Namechlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESCCCC(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1.Clc1ccccc1
InChIInChI=1S/C16H17F2N3O2S.C6H5Cl/c1-2-3-15(22)20-8-11-9-21(19-14(11)10-20)24-13-6-4-12(5-7-13)23-16(17)18;7-6-4-2-1-3-5-6/h4-7,9,16H,2-3,8,10H2,1H3;1-5H
InChIKeyIAIXEGXCIQITOJ-UHFFFAOYSA-N
XLogP6.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 164872116
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
2-(2-chlorophenyl)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
CID 164872197
2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 166772723
ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 164872190
(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
2-(2-chlorophenyl)-1-[2-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
CID 164872073
N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
CID 166782767
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
5-[[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfanyl]-3,4-dimethyl-1,3-thiazol-2-one
CID 164872215

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The IUPAC name of chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (CID 156875898) is chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.
What is the SMILES notation for chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The canonical SMILES for chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is CCCC(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The InChIKey is IAIXEGXCIQITOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S.C6H5Cl/c1-2-3-15(22)20-8-11-9-21(19-14(11)10-20)24-13-6-4-12(5-7-13)23-16(17)18;7-6-4-2-1-3-5-6/h4-7,9,16H,2-3,8,10H2,1H3;1-5H.
What are the key properties of chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one has a molecular weight of 465.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 156875898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).