methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate

C32H30N6O3 — CID 67811580

About methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate

methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate (PubChem CID 67811580) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate
• PubChem CID: 67811580
• Molecular Formula: C32H30N6O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.24
• IUPAC Name: methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CC=CC2c1ccccc1C(=O)OC
• InChI: InChI=1S/C32H30N6O3/c1-3-9-28-27(20-21-15-17-22(18-16-21)23-10-4-6-12-25(23)30-33-35-36-34-30)31(39)38-29(14-8-19-37(28)38)24-11-5-7-13-26(24)32(40)41-2/h4-8,10-18,29H,3,9,19-20H2,1-2H3,(H,33,34,35,36)
• InChIKey: ZWCRXURTPJZHMJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
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 methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate?

The IUPAC name of methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate (CID 67811580) is methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate.

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

The canonical SMILES for methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CC=CC2c1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate?

The InChIKey is ZWCRXURTPJZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-3-9-28-27(20-21-15-17-22(18-16-21)23-10-4-6-12-25(23)30-33-35-36-34-30)31(39)38-29(14-8-19-37(28)38)24-11-5-7-13-26(24)32(40)41-2/h4-8,10-18,29H,3,9,19-20H2,1-2H3,(H,33,34,35,36).

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

methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate has a molecular weight of 546.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-5-yl]benzoate is sourced from PubChem (CID 67811580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).