5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C23H18ClN3O3 — CID 13481689

IUPAC5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3ccc(O)cc3)NN(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O3/c24-15-8-10-16(11-9-15)26-22(29)19-20(14-6-12-18(28)13-7-14)25-27(21(19)23(26)30)17-4-2-1-3-5-17/h1-13,19-21,25,28H
InChIKeyLIRDROQARZSXHH-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.67
Rot. Bonds3

About 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 13481689) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID13481689
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3ccc(O)cc3)NN(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O3/c24-15-8-10-16(11-9-15)26-22(29)19-20(14-6-12-18(28)13-7-14)25-27(21(19)23(26)30)17-4-2-1-3-5-17/h1-13,19-21,25,28H
InChIKeyLIRDROQARZSXHH-UHFFFAOYSA-N
XLogP3.67
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705
(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 101222062
4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3895923
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3S,3aR,6aR)-5-(4-chlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51458570
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(3R,3aR,6aR)-5-(3-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525664
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 13481689) is 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1C2C(c3ccc(O)cc3)NN(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is LIRDROQARZSXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-15-8-10-16(11-9-15)26-22(29)19-20(14-6-12-18(28)13-7-14)25-27(21(19)23(26)30)17-4-2-1-3-5-17/h1-13,19-21,25,28H.
What are the key properties of 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 419.87 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 13481689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).