(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C26H21Cl2N3O3 — CID 92654696

IUPAC(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)cc1
InChIInChI=1S/C26H21Cl2N3O3/c1-14-3-7-16(8-4-14)22-21-23(31(29-22)24(32)17-9-5-15(2)6-10-17)26(34)30(25(21)33)20-12-11-18(27)13-19(20)28/h3-13,21-23,29H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyPVFTYTQASHNRCW-ZRBLBEILSA-N
MW494.38 g/mol
LogP4.87
Rot. Bonds3

About (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 92654696) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID92654696
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)cc1
InChIInChI=1S/C26H21Cl2N3O3/c1-14-3-7-16(8-4-14)22-21-23(31(29-22)24(32)17-9-5-15(2)6-10-17)26(34)30(25(21)33)20-12-11-18(27)13-19(20)28/h3-13,21-23,29H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyPVFTYTQASHNRCW-ZRBLBEILSA-N
XLogP4.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 92654696) is (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is Cc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)cc1.
What is the InChIKey of (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is PVFTYTQASHNRCW-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c1-14-3-7-16(8-4-14)22-21-23(31(29-22)24(32)17-9-5-15(2)6-10-17)26(34)30(25(21)33)20-12-11-18(27)13-19(20)28/h3-13,21-23,29H,1-2H3/t21-,22+,23-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 494.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 92654696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).