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

C26H29N3O6 — CID 24774509

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

dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate (PubChem CID 24774509) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
• PubChem CID: 24774509
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
• SMILES: CCC[C@H]1[C@H](C(=O)OC)[C@H](C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N12
• InChI: InChI=1S/C26H29N3O6/c1-4-11-18-19(25(32)34-2)22(26(33)35-3)29-24(31)20(27-23(30)17-14-9-6-10-15-17)21(28(18)29)16-12-7-5-8-13-16/h5-10,12-15,18-22H,4,11H2,1-3H3,(H,27,30)/t18-,19-,20+,21+,22+/m0/s1
• InChIKey: YDBIAMDDHNHWAE-VNXMGFANSA-N
• XLogP: 2.10
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate (CID 24774509) is dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate.

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

The canonical SMILES for dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate is CCC[C@H]1[C@H](C(=O)OC)[C@H](C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N12.

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

The InChIKey is YDBIAMDDHNHWAE-VNXMGFANSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-4-11-18-19(25(32)34-2)22(26(33)35-3)29-24(31)20(27-23(30)17-14-9-6-10-15-17)21(28(18)29)16-12-7-5-8-13-16/h5-10,12-15,18-22H,4,11H2,1-3H3,(H,27,30)/t18-,19-,20+,21+,22+/m0/s1.

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

dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate has a molecular weight of 479.53 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,2S,3R,6R,7R)-6-benzamido-5-oxo-7-phenyl-1-propyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate is sourced from PubChem (CID 24774509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).