ethyl 3-[[1-butyl-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]methyl]benzoate

C36H40N6O3 — CID 67840864

About ethyl 3-[[1-butyl-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]methyl]benzoate

ethyl 3-[[1-butyl-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]methyl]benzoate (PubChem CID 67840864) has the molecular formula C36H40N6O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is ethyl 3-[[1-butyl-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]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-butyl-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]methyl]benzoate
• PubChem CID: 67840864
• Molecular Formula: C36H40N6O3
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.32
• IUPAC Name: ethyl 3-[[1-butyl-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]methyl]benzoate
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2Cc1cccc(C(=O)OCC)c1
• InChI: InChI=1S/C36H40N6O3/c1-4-6-14-33-32(23-25-16-18-27(19-17-25)30-12-7-8-13-31(30)34-37-39-40-38-34)35(43)42-29(20-15-24(3)41(33)42)22-26-10-9-11-28(21-26)36(44)45-5-2/h7-13,16-19,21,24,29H,4-6,14-15,20,22-23H2,1-3H3,(H,37,38,39,40)
• InChIKey: RNUCVSWMAQTRMB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-butyl-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]methyl]benzoate?

The IUPAC name of ethyl 3-[[1-butyl-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]methyl]benzoate (CID 67840864) is ethyl 3-[[1-butyl-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]methyl]benzoate.

What is the SMILES notation for ethyl 3-[[1-butyl-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]methyl]benzoate?

The canonical SMILES for ethyl 3-[[1-butyl-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]methyl]benzoate is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2Cc1cccc(C(=O)OCC)c1.

What is the InChIKey of ethyl 3-[[1-butyl-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]methyl]benzoate?

The InChIKey is RNUCVSWMAQTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O3/c1-4-6-14-33-32(23-25-16-18-27(19-17-25)30-12-7-8-13-31(30)34-37-39-40-38-34)35(43)42-29(20-15-24(3)41(33)42)22-26-10-9-11-28(21-26)36(44)45-5-2/h7-13,16-19,21,24,29H,4-6,14-15,20,22-23H2,1-3H3,(H,37,38,39,40).

What are the key properties of ethyl 3-[[1-butyl-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]methyl]benzoate?

ethyl 3-[[1-butyl-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]methyl]benzoate has a molecular weight of 604.76 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-butyl-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]methyl]benzoate is sourced from PubChem (CID 67840864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).