1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate

C32H38N6O5 — CID 139647327

About 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (PubChem CID 139647327) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• PubChem CID: 139647327
• Molecular Formula: C32H38N6O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C(=O)OC(C)OC(=O)C(C)(C)C)CCC2
• InChI: InChI=1S/C32H38N6O5/c1-6-10-26-25(19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)28-33-35-36-34-28)29(39)37-18-9-13-27(38(26)37)30(40)42-20(2)43-31(41)32(3,4)5/h7-8,11-12,14-17,20,27H,6,9-10,13,18-19H2,1-5H3,(H,33,34,35,36)
• InChIKey: JIZNBRKWBLFKFC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 133.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (CID 139647327) is 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

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

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C(=O)OC(C)OC(=O)C(C)(C)C)CCC2.

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

The InChIKey is JIZNBRKWBLFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-6-10-26-25(19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)28-33-35-36-34-28)29(39)37-18-9-13-27(38(26)37)30(40)42-20(2)43-31(41)32(3,4)5/h7-8,11-12,14-17,20,27H,6,9-10,13,18-19H2,1-5H3,(H,33,34,35,36).

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

1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is sourced from PubChem (CID 139647327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).