dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate

C29H27N3O6 — CID 10649453

About dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate

dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate (PubChem CID 10649453) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
• PubChem CID: 10649453
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
• SMILES: COC(=O)[C@H]1[C@@H](C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
• InChI: InChI=1S/C29H27N3O6/c1-37-28(35)21-23(18-12-6-3-7-13-18)31-24(19-14-8-4-9-15-19)22(27(34)32(31)25(21)29(36)38-2)30-26(33)20-16-10-5-11-17-20/h3-17,21-25H,1-2H3,(H,30,33)/t21-,22-,23+,24-,25+/m1/s1
• InChIKey: BPSDDEYHPHIVHC-RXFVIIJJSA-N
• XLogP: 2.67
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate?

The IUPAC name of dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate (CID 10649453) is dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate.

What is the SMILES notation for dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate?

The canonical SMILES for dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.

What is the InChIKey of dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate?

The InChIKey is BPSDDEYHPHIVHC-RXFVIIJJSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-37-28(35)21-23(18-12-6-3-7-13-18)31-24(19-14-8-4-9-15-19)22(27(34)32(31)25(21)29(36)38-2)30-26(33)20-16-10-5-11-17-20/h3-17,21-25H,1-2H3,(H,30,33)/t21-,22-,23+,24-,25+/m1/s1.

What are the key properties of dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate?

dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate has a molecular weight of 513.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,2R,3S,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate is sourced from PubChem (CID 10649453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).