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

C30H30N2O6 — CID 134947206

IUPACdiethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)N2CCC(=O)N2[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H30N2O6/c1-3-36-28(34)30(29(35)37-4-2)26(21-12-7-5-8-13-21)31-19-18-25(33)32(31)27(30)22-14-11-17-24(20-22)38-23-15-9-6-10-16-23/h5-17,20,26-27H,3-4,18-19H2,1-2H3/t26-,27-/m1/s1
InChIKeyRLAHOIUOMISSEC-KAYWLYCHSA-N
MW514.58 g/mol
LogP4.84
Rot. Bonds8

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

diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (PubChem CID 134947206) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
PubChem CID134947206
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Namediethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)N2CCC(=O)N2[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H30N2O6/c1-3-36-28(34)30(29(35)37-4-2)26(21-12-7-5-8-13-21)31-19-18-25(33)32(31)27(30)22-14-11-17-24(20-22)38-23-15-9-6-10-16-23/h5-17,20,26-27H,3-4,18-19H2,1-2H3/t26-,27-/m1/s1
InChIKeyRLAHOIUOMISSEC-KAYWLYCHSA-N
XLogP4.84
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The IUPAC name of diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (CID 134947206) is diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.
What is the SMILES notation for diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The canonical SMILES for diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)N2CCC(=O)N2[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The InChIKey is RLAHOIUOMISSEC-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-3-36-28(34)30(29(35)37-4-2)26(21-12-7-5-8-13-21)31-19-18-25(33)32(31)27(30)22-14-11-17-24(20-22)38-23-15-9-6-10-16-23/h5-17,20,26-27H,3-4,18-19H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is sourced from PubChem (CID 134947206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).