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

C25H27N3O6 — CID 24774590

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

dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 24774590) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
• PubChem CID: 24774590
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
• SMILES: COC(=O)[C@@H]1[C@H](C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2C1(C)C
• InChI: InChI=1S/C25H27N3O6/c1-25(2)17(23(31)33-3)20(24(32)34-4)27-22(30)18(26-21(29)16-13-9-6-10-14-16)19(28(25)27)15-11-7-5-8-12-15/h5-14,17-20H,1-4H3,(H,26,29)/t17-,18+,19+,20+/m0/s1
• InChIKey: JUZCKOUPXXZOID-MTQWCTHYSA-N
• XLogP: 1.71
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

The IUPAC name of dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 24774590) is dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

What is the SMILES notation for dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

The canonical SMILES for dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2C1(C)C.

What is the InChIKey of dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

The InChIKey is JUZCKOUPXXZOID-MTQWCTHYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-25(2)17(23(31)33-3)20(24(32)34-4)27-22(30)18(26-21(29)16-13-9-6-10-14-16)19(28(25)27)15-11-7-5-8-12-15/h5-14,17-20H,1-4H3,(H,26,29)/t17-,18+,19+,20+/m0/s1.

What are the key properties of dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 465.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,2R,5R,6R)-2-benzamido-7,7-dimethyl-3-oxo-1-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 24774590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).