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

C18H17F2N5OS — CID 164872116

IUPAC1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1Cc2cn(Sc3cnn(CC(F)F)c3)nc2C1
InChIInChI=1S/C18H17F2N5OS/c19-17(20)12-24-10-15(7-21-24)27-25-9-14-8-23(11-16(14)22-25)18(26)6-13-4-2-1-3-5-13/h1-5,7,9-10,17H,6,8,11-12H2
InChIKeyCXLKLGAYPYXTNS-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.98
Rot. Bonds6

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

1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone (PubChem CID 164872116) has the molecular formula C18H17F2N5OS and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
PubChem CID164872116
Molecular FormulaC18H17F2N5OS
Molecular Weight389.43 g/mol
Exact Mass389.11
IUPAC Name1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1Cc2cn(Sc3cnn(CC(F)F)c3)nc2C1
InChIInChI=1S/C18H17F2N5OS/c19-17(20)12-24-10-15(7-21-24)27-25-9-14-8-23(11-16(14)22-25)18(26)6-13-4-2-1-3-5-13/h1-5,7,9-10,17H,6,8,11-12H2
InChIKeyCXLKLGAYPYXTNS-UHFFFAOYSA-N
XLogP2.98
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[3-(3-chloro-2-pyridinyl)oxetan-3-yl]-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 164872218
(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
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
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
1-[2-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluoro-2-pyridinyl)-2-hydroxyethanone
CID 164872324
(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
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
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
[3-(3-chloro-2-pyridinyl)oxetan-3-yl]-[2-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 164872317
(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
1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone
CID 158597728

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone (CID 164872116) is 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1Cc2cn(Sc3cnn(CC(F)F)c3)nc2C1.
What is the InChIKey of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
The InChIKey is CXLKLGAYPYXTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5OS/c19-17(20)12-24-10-15(7-21-24)27-25-9-14-8-23(11-16(14)22-25)18(26)6-13-4-2-1-3-5-13/h1-5,7,9-10,17H,6,8,11-12H2.
What are the key properties of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone?
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone has a molecular weight of 389.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone is sourced from PubChem (CID 164872116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).