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

C33H40N6O5 — CID 67840409

About 1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-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 8-methyl-3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (PubChem CID 67840409) has the molecular formula C33H40N6O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-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 8-methyl-3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• PubChem CID: 67840409
• Molecular Formula: C33H40N6O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.31
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-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)CCC2C(=O)OC(C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C33H40N6O5/c1-7-10-27-26(19-22-14-16-23(17-15-22)24-11-8-9-12-25(24)29-34-36-37-35-29)30(40)39-28(18-13-20(2)38(27)39)31(41)43-21(3)44-32(42)33(4,5)6/h8-9,11-12,14-17,20-21,28H,7,10,13,18-19H2,1-6H3,(H,34,35,36,37)
• InChIKey: YJNHHKQLRACEBS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 133.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.41
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 8-methyl-3-oxo-1-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 8-methyl-3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (CID 67840409) is 1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-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 8-methyl-3-oxo-1-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 8-methyl-3-oxo-1-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)CCC2C(=O)OC(C)OC(=O)C(C)(C)C.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-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 YJNHHKQLRACEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5/c1-7-10-27-26(19-22-14-16-23(17-15-22)24-11-8-9-12-25(24)29-34-36-37-35-29)30(40)39-28(18-13-20(2)38(27)39)31(41)43-21(3)44-32(42)33(4,5)6/h8-9,11-12,14-17,20-21,28H,7,10,13,18-19H2,1-6H3,(H,34,35,36,37).

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-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 8-methyl-3-oxo-1-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 600.72 g/mol, XLogP of 5.41, 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 8-methyl-3-oxo-1-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 67840409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).