dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate

C35H32N2O6 — CID 134947208

IUPACdibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCOc1cccc([C@H]2N3CCC(=O)N3[C@H](c3ccccc3)C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C35H32N2O6/c1-41-29-19-11-18-28(22-29)31-35(33(39)42-23-25-12-5-2-6-13-25,34(40)43-24-26-14-7-3-8-15-26)32(27-16-9-4-10-17-27)37-30(38)20-21-36(31)37/h2-19,22,31-32H,20-21,23-24H2,1H3/t31-,32-/m1/s1
InChIKeyJLAFIXGRFYOUAR-ROJLCIKYSA-N
MW576.65 g/mol
LogP5.41
Rot. Bonds9

About dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate

dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (PubChem CID 134947208) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
PubChem CID134947208
Molecular FormulaC35H32N2O6
Molecular Weight576.65 g/mol
Exact Mass576.23
IUPAC Namedibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCOc1cccc([C@H]2N3CCC(=O)N3[C@H](c3ccccc3)C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C35H32N2O6/c1-41-29-19-11-18-28(22-29)31-35(33(39)42-23-25-12-5-2-6-13-25,34(40)43-24-26-14-7-3-8-15-26)32(27-16-9-4-10-17-27)37-30(38)20-21-36(31)37/h2-19,22,31-32H,20-21,23-24H2,1H3/t31-,32-/m1/s1
InChIKeyJLAFIXGRFYOUAR-ROJLCIKYSA-N
XLogP5.41
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The IUPAC name of dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (CID 134947208) is dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.
What is the SMILES notation for dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The canonical SMILES for dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is COc1cccc([C@H]2N3CCC(=O)N3[C@H](c3ccccc3)C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The InChIKey is JLAFIXGRFYOUAR-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-41-29-19-11-18-28(22-29)31-35(33(39)42-23-25-12-5-2-6-13-25,34(40)43-24-26-14-7-3-8-15-26)32(27-16-9-4-10-17-27)37-30(38)20-21-36(31)37/h2-19,22,31-32H,20-21,23-24H2,1H3/t31-,32-/m1/s1.
What are the key properties of dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate has a molecular weight of 576.65 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is sourced from PubChem (CID 134947208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).