5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C32H50N6O10 — CID 157307706

About 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 157307706) has the molecular formula C32H50N6O10 and a molecular weight of 678.78 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
• PubChem CID: 157307706
• Molecular Formula: C32H50N6O10
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.36
• IUPAC Name: 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)c1c2c(nn1CCO)CCN(C(=O)OC(C)(C)C)C2.CCOC(=O)c1nn(CCO)c2c1CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/2C16H25N3O5/c1-5-23-14(21)13-11-10-18(15(22)24-16(2,3)4)7-6-12(11)19(17-13)8-9-20;1-5-23-14(21)13-11-10-18(15(22)24-16(2,3)4)7-6-12(11)17-19(13)8-9-20/h2*20H,5-10H2,1-4H3
• InChIKey: BCRIGYVYRAIVNE-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 187.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 157307706) is 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1c2c(nn1CCO)CCN(C(=O)OC(C)(C)C)C2.CCOC(=O)c1nn(CCO)c2c1CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?

The InChIKey is BCRIGYVYRAIVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H25N3O5/c1-5-23-14(21)13-11-10-18(15(22)24-16(2,3)4)7-6-12(11)19(17-13)8-9-20;1-5-23-14(21)13-11-10-18(15(22)24-16(2,3)4)7-6-12(11)17-19(13)8-9-20/h2*20H,5-10H2,1-4H3.

What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?

5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 678.78 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 157307706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).