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

C18H17F2N5O4S — CID 164931956

IUPAC(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1
InChIInChI=1S/C18H17F2N5O4S/c19-16(20)11-24-9-14(6-21-24)30(28,29)25-8-13-7-23(10-15(13)22-25)18(27)17(26)12-4-2-1-3-5-12/h1-6,8-9,16-17,26H,7,10-11H2/t17-/m1/s1
InChIKeyFQXQJIWANTYZQZ-QGZVFWFLSA-N
MW437.43 g/mol
LogP1.16
Rot. Bonds6

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

(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone (PubChem CID 164931956) has the molecular formula C18H17F2N5O4S and a molecular weight of 437.43 g/mol. Its IUPAC name is (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
PubChem CID164931956
Molecular FormulaC18H17F2N5O4S
Molecular Weight437.43 g/mol
Exact Mass437.10
IUPAC Name(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1
InChIInChI=1S/C18H17F2N5O4S/c19-16(20)11-24-9-14(6-21-24)30(28,29)25-8-13-7-23(10-15(13)22-25)18(27)17(26)12-4-2-1-3-5-12/h1-6,8-9,16-17,26H,7,10-11H2/t17-/m1/s1
InChIKeyFQXQJIWANTYZQZ-QGZVFWFLSA-N
XLogP1.16
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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,3S)-3-hydroxy-2-phenyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 164872205
(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
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
(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
sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate
CID 167644963
3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
CID 166772726
N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 164872116
2-(3-fluoro-2-pyridinyl)-2-hydroxy-1-[2-[(5-methoxy-2-pyridinyl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 156875687
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 166772783

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (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) is (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone is O=C([C@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1.
What is the InChIKey of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is FQXQJIWANTYZQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17F2N5O4S/c19-16(20)11-24-9-14(6-21-24)30(28,29)25-8-13-7-23(10-15(13)22-25)18(27)17(26)12-4-2-1-3-5-12/h1-6,8-9,16-17,26H,7,10-11H2/t17-/m1/s1.
What are the key properties of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 437.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 164931956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).