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

C20H20ClF2N5O2S — CID 164872073

IUPAC2-(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
SMILESCc1c(Sn2cc3c(n2)CN(C(=O)C(CO)c2ccccc2Cl)C3)cnn1CC(F)F
InChIInChI=1S/C20H20ClF2N5O2S/c1-12-18(6-24-27(12)10-19(22)23)31-28-8-13-7-26(9-17(13)25-28)20(30)15(11-29)14-4-2-3-5-16(14)21/h2-6,8,15,19,29H,7,9-11H2,1H3
InChIKeyJOVAURGMQDHAOI-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.48
Rot. Bonds7

About 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

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 (PubChem CID 164872073) has the molecular formula C20H20ClF2N5O2S and a molecular weight of 467.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID164872073
Molecular FormulaC20H20ClF2N5O2S
Molecular Weight467.93 g/mol
Exact Mass467.10
IUPAC Name2-(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
SMILESCc1c(Sn2cc3c(n2)CN(C(=O)C(CO)c2ccccc2Cl)C3)cnn1CC(F)F
InChIInChI=1S/C20H20ClF2N5O2S/c1-12-18(6-24-27(12)10-19(22)23)31-28-8-13-7-26(9-17(13)25-28)20(30)15(11-29)14-4-2-3-5-16(14)21/h2-6,8,15,19,29H,7,9-11H2,1H3
InChIKeyJOVAURGMQDHAOI-UHFFFAOYSA-N
XLogP3.48
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
(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
(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-[2-(2-methoxyethoxy)phenyl]propan-1-one
CID 164872249
(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-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 164872116
[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-fluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 164872061
[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
4-benzylsulfanyl-1-(2,2-difluoroethyl)-5-methylpyrazole
CID 164931938
[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl] thiohypochlorite
CID 164872261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Sn2cc3c(n2)CN(C(=O)C(CO)c2ccccc2Cl)C3)cnn1CC(F)F.
What is the InChIKey of 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?
The InChIKey is JOVAURGMQDHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O2S/c1-12-18(6-24-27(12)10-19(22)23)31-28-8-13-7-26(9-17(13)25-28)20(30)15(11-29)14-4-2-3-5-16(14)21/h2-6,8,15,19,29H,7,9-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 467.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164872073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).