(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one

C20H19N5O4S — CID 166782734

IUPAC(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one
SMILESC=NC(=C)[C@H](CO)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncccc4c3)nc2C1
InChIInChI=1S/C20H19N5O4S/c1-13(21-2)17(12-26)20(27)24-9-15-10-25(23-19(15)11-24)30(28,29)16-5-6-18-14(8-16)4-3-7-22-18/h3-8,10,17,26H,1-2,9,11-12H2/t17-/m0/s1
InChIKeySRESPRWBKPUTGX-KRWDZBQOSA-N
MW425.47 g/mol
LogP1.33
Rot. Bonds6

About (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one

(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one (PubChem CID 166782734) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one
PubChem CID166782734
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one
SMILESC=NC(=C)[C@H](CO)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncccc4c3)nc2C1
InChIInChI=1S/C20H19N5O4S/c1-13(21-2)17(12-26)20(27)24-9-15-10-25(23-19(15)11-24)30(28,29)16-5-6-18-14(8-16)4-3-7-22-18/h3-8,10,17,26H,1-2,9,11-12H2/t17-/m0/s1
InChIKeySRESPRWBKPUTGX-KRWDZBQOSA-N
XLogP1.33
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one with MolForge

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Related Compounds

(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 156875734
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 156875806
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 166772783
(2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875978
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875728
3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
CID 166772726
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one
CID 168755264
(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
CID 156876015
(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
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
(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
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone
CID 156875683

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one?
The IUPAC name of (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one (CID 166782734) is (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one.
What is the SMILES notation for (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one?
The canonical SMILES for (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one is C=NC(=C)[C@H](CO)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncccc4c3)nc2C1.
What is the InChIKey of (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one?
The InChIKey is SRESPRWBKPUTGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-13(21-2)17(12-26)20(27)24-9-15-10-25(23-19(15)11-24)30(28,29)16-5-6-18-14(8-16)4-3-7-22-18/h3-8,10,17,26H,1-2,9,11-12H2/t17-/m0/s1.
What are the key properties of (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one?
(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one has a molecular weight of 425.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one is sourced from PubChem (CID 166782734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).