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

C29H25Cl2N3O6 — CID 102210651

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

dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate (PubChem CID 102210651) has the molecular formula C29H25Cl2N3O6 and a molecular weight of 582.44 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
• PubChem CID: 102210651
• Molecular Formula: C29H25Cl2N3O6
• Molecular Weight: 582.44 g/mol
• Exact Mass: 581.11
• IUPAC Name: dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-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]1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H25Cl2N3O6/c1-39-28(37)21-24(20-18(30)14-9-15-19(20)31)33-23(16-10-5-3-6-11-16)22(27(36)34(33)25(21)29(38)40-2)32-26(35)17-12-7-4-8-13-17/h3-15,21-25H,1-2H3,(H,32,35)/t21-,22-,23-,24-,25+/m1/s1
• InChIKey: DLYDEJHVNUEVJH-JYSSUKAJSA-N
• XLogP: 3.98
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate (CID 102210651) is dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate.

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

The canonical SMILES for dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-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]1c1c(Cl)cccc1Cl.

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

The InChIKey is DLYDEJHVNUEVJH-JYSSUKAJSA-N. The full InChI is InChI=1S/C29H25Cl2N3O6/c1-39-28(37)21-24(20-18(30)14-9-15-19(20)31)33-23(16-10-5-3-6-11-16)22(27(36)34(33)25(21)29(38)40-2)32-26(35)17-12-7-4-8-13-17/h3-15,21-25H,1-2H3,(H,32,35)/t21-,22-,23-,24-,25+/m1/s1.

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

dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate has a molecular weight of 582.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate is sourced from PubChem (CID 102210651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).