(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C18H17N3O3 — CID 6594802

IUPAC(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H](c1ccccc1O)NN2Cc1ccccc1
InChIInChI=1S/C18H17N3O3/c22-13-9-5-4-8-12(13)15-14-16(18(24)19-17(14)23)21(20-15)10-11-6-2-1-3-7-11/h1-9,14-16,20,22H,10H2,(H,19,23,24)/t14-,15+,16+/m1/s1
InChIKeyXWWDULAZVUSVEO-PMPSAXMXSA-N
MW323.35 g/mol
LogP1.09
Rot. Bonds3

About (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 6594802) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID6594802
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H](c1ccccc1O)NN2Cc1ccccc1
InChIInChI=1S/C18H17N3O3/c22-13-9-5-4-8-12(13)15-14-16(18(24)19-17(14)23)21(20-15)10-11-6-2-1-3-7-11/h1-9,14-16,20,22H,10H2,(H,19,23,24)/t14-,15+,16+/m1/s1
InChIKeyXWWDULAZVUSVEO-PMPSAXMXSA-N
XLogP1.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6594234
(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6554558
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 11893047
2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one
CID 51059490
(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 99803975
(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one
CID 124824015
(3R,3aR,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707273
(3S,3aS,6aS)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913727
8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 53484443
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
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6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 6594802) is (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1NC(=O)[C@@H]2[C@H]1[C@H](c1ccccc1O)NN2Cc1ccccc1.
What is the InChIKey of (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is XWWDULAZVUSVEO-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-13-9-5-4-8-12(13)15-14-16(18(24)19-17(14)23)21(20-15)10-11-6-2-1-3-7-11/h1-9,14-16,20,22H,10H2,(H,19,23,24)/t14-,15+,16+/m1/s1.
What are the key properties of (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 323.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 6594802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).