ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate

C28H27N3O4 — CID 134925291

IUPACethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate
SMILESCCOC(=O)N1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H27N3O4/c1-3-35-28(34)31-25-23(26(32)30(27(25)33)22-16-14-19(2)15-17-22)24(21-12-8-5-9-13-21)29(31)18-20-10-6-4-7-11-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24-,25+/m1/s1
InChIKeyQWKUXGHRQQGYJA-SDHSZQHLSA-N
MW469.54 g/mol
LogP4.48
Rot. Bonds5

About ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate

ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate (PubChem CID 134925291) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate
PubChem CID134925291
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Nameethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate
SMILESCCOC(=O)N1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H27N3O4/c1-3-35-28(34)31-25-23(26(32)30(27(25)33)22-16-14-19(2)15-17-22)24(21-12-8-5-9-13-21)29(31)18-20-10-6-4-7-11-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24-,25+/m1/s1
InChIKeyQWKUXGHRQQGYJA-SDHSZQHLSA-N
XLogP4.48
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate?
The IUPAC name of ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate (CID 134925291) is ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate?
The canonical SMILES for ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate is CCOC(=O)N1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate?
The InChIKey is QWKUXGHRQQGYJA-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-3-35-28(34)31-25-23(26(32)30(27(25)33)22-16-14-19(2)15-17-22)24(21-12-8-5-9-13-21)29(31)18-20-10-6-4-7-11-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24-,25+/m1/s1.
What are the key properties of ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate?
ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate is sourced from PubChem (CID 134925291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).