ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C21H25N3O5 — CID 26220068

About ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26220068) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 26220068
• Molecular Formula: C21H25N3O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.18
• IUPAC Name: ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1cc(OC)c3c(c1)OCO3)C2
• InChI: InChI=1S/C21H25N3O5/c1-4-7-24-16-6-8-23(12-15(16)19(22-24)21(25)27-5-2)11-14-9-17(26-3)20-18(10-14)28-13-29-20/h4,9-10H,1,5-8,11-13H2,2-3H3
• InChIKey: ZJWMJTTWEHGTIP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 75.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26220068) is ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1cc(OC)c3c(c1)OCO3)C2.

What is the InChIKey of ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is ZJWMJTTWEHGTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-7-24-16-6-8-23(12-15(16)19(22-24)21(25)27-5-2)11-14-9-17(26-3)20-18(10-14)28-13-29-20/h4,9-10H,1,5-8,11-13H2,2-3H3.

What are the key properties of ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26220068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).