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

C18H16ClN3O2 — CID 6594234

IUPAC(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H](c1ccc(Cl)cc1)NN2Cc1ccccc1
InChIInChI=1S/C18H16ClN3O2/c19-13-8-6-12(7-9-13)15-14-16(18(24)20-17(14)23)22(21-15)10-11-4-2-1-3-5-11/h1-9,14-16,21H,10H2,(H,20,23,24)/t14-,15+,16+/m1/s1
InChIKeyWRLFSMGBFQIJLX-PMPSAXMXSA-N
MW341.80 g/mol
LogP2.04
Rot. Bonds3

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

(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 6594234) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID6594234
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H](c1ccc(Cl)cc1)NN2Cc1ccccc1
InChIInChI=1S/C18H16ClN3O2/c19-13-8-6-12(7-9-13)15-14-16(18(24)20-17(14)23)22(21-15)10-11-4-2-1-3-5-11/h1-9,14-16,21H,10H2,(H,20,23,24)/t14-,15+,16+/m1/s1
InChIKeyWRLFSMGBFQIJLX-PMPSAXMXSA-N
XLogP2.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6554558
(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
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(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
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CID 102432889
5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 13481689
(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 6594234) is (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1NC(=O)[C@@H]2[C@H]1[C@H](c1ccc(Cl)cc1)NN2Cc1ccccc1.
What is the InChIKey of (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is WRLFSMGBFQIJLX-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-13-8-6-12(7-9-13)15-14-16(18(24)20-17(14)23)22(21-15)10-11-4-2-1-3-5-11/h1-9,14-16,21H,10H2,(H,20,23,24)/t14-,15+,16+/m1/s1.
What are the key properties of (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 341.80 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 6594234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).