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

C19H18ClF2N5O2S — CID 164872197

IUPAC2-(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
SMILESO=C(C(CO)c1ccccc1Cl)N1Cc2cn(Sc3cnn(CC(F)F)c3)nc2C1
InChIInChI=1S/C19H18ClF2N5O2S/c20-16-4-2-1-3-14(16)15(11-28)19(29)25-6-12-7-27(24-17(12)9-25)30-13-5-23-26(8-13)10-18(21)22/h1-5,7-8,15,18,28H,6,9-11H2
InChIKeyIUVWZCMXCJVHHW-UHFFFAOYSA-N
MW453.90 g/mol
LogP3.17
Rot. Bonds7

About 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

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 (PubChem CID 164872197) has the molecular formula C19H18ClF2N5O2S and a molecular weight of 453.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID164872197
Molecular FormulaC19H18ClF2N5O2S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name2-(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
SMILESO=C(C(CO)c1ccccc1Cl)N1Cc2cn(Sc3cnn(CC(F)F)c3)nc2C1
InChIInChI=1S/C19H18ClF2N5O2S/c20-16-4-2-1-3-14(16)15(11-28)19(29)25-6-12-7-27(24-17(12)9-25)30-13-5-23-26(8-13)10-18(21)22/h1-5,7-8,15,18,28H,6,9-11H2
InChIKeyIUVWZCMXCJVHHW-UHFFFAOYSA-N
XLogP3.17
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 164872116
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
[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]-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
(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]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one
CID 164872249
(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
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]-2-hydroxy-2-phenylethanone
CID 164931956
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C(CO)c1ccccc1Cl)N1Cc2cn(Sc3cnn(CC(F)F)c3)nc2C1.
What is the InChIKey of 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?
The InChIKey is IUVWZCMXCJVHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O2S/c20-16-4-2-1-3-14(16)15(11-28)19(29)25-6-12-7-27(24-17(12)9-25)30-13-5-23-26(8-13)10-18(21)22/h1-5,7-8,15,18,28H,6,9-11H2.
What are the key properties of 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?
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 has a molecular weight of 453.90 g/mol, XLogP of 3.17, 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)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 164872197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).