(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C21H13Cl2N3O3 — CID 98213573

IUPAC(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccco3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O3/c22-14-9-8-13(11-15(14)23)25-20(27)17-18(16-7-4-10-29-16)24-26(19(17)21(25)28)12-5-2-1-3-6-12/h1-11,17,19H/t17-,19+/m1/s1
InChIKeyQSSJXNLYJCALBQ-MJGOQNOKSA-N
MW426.26 g/mol
LogP4.37
Rot. Bonds3

About (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98213573) has the molecular formula C21H13Cl2N3O3 and a molecular weight of 426.26 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98213573
Molecular FormulaC21H13Cl2N3O3
Molecular Weight426.26 g/mol
Exact Mass425.03
IUPAC Name(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccco3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O3/c22-14-9-8-13(11-15(14)23)25-20(27)17-18(16-7-4-10-29-16)24-26(19(17)21(25)28)12-5-2-1-3-6-12/h1-11,17,19H/t17-,19+/m1/s1
InChIKeyQSSJXNLYJCALBQ-MJGOQNOKSA-N
XLogP4.37
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98213573) is (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@@H]2C(c3ccco3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is QSSJXNLYJCALBQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3/c22-14-9-8-13(11-15(14)23)25-20(27)17-18(16-7-4-10-29-16)24-26(19(17)21(25)28)12-5-2-1-3-6-12/h1-11,17,19H/t17-,19+/m1/s1.
What are the key properties of (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 426.26 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98213573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).