ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate

C37H42N6O4 — CID 67839908

About ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate

ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate (PubChem CID 67839908) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate
• PubChem CID: 67839908
• Molecular Formula: C37H42N6O4
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.33
• IUPAC Name: ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate
• SMILES: CCCCCC(Oc1cccc(C(=O)OCC)c1)C1CCC(C)n2cc(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)n21
• InChI: InChI=1S/C37H42N6O4/c1-4-6-7-15-34(47-30-12-10-11-28(23-30)37(45)46-5-2)33-21-16-25(3)42-24-29(36(44)43(33)42)22-26-17-19-27(20-18-26)31-13-8-9-14-32(31)35-38-40-41-39-35/h8-14,17-20,23-25,33-34H,4-7,15-16,21-22H2,1-3H3,(H,38,39,40,41)
• InChIKey: AWBWAVMMARKHCB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate?

The IUPAC name of ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate (CID 67839908) is ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate.

What is the SMILES notation for ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate?

The canonical SMILES for ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate is CCCCCC(Oc1cccc(C(=O)OCC)c1)C1CCC(C)n2cc(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)n21.

What is the InChIKey of ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate?

The InChIKey is AWBWAVMMARKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O4/c1-4-6-7-15-34(47-30-12-10-11-28(23-30)37(45)46-5-2)33-21-16-25(3)42-24-29(36(44)43(33)42)22-26-17-19-27(20-18-26)31-13-8-9-14-32(31)35-38-40-41-39-35/h8-14,17-20,23-25,33-34H,4-7,15-16,21-22H2,1-3H3,(H,38,39,40,41).

What are the key properties of ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate?

ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate has a molecular weight of 634.78 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]hexoxy]benzoate is sourced from PubChem (CID 67839908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).