3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

C26H26N6O3 — CID 67840700

About 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 67840700) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• PubChem CID: 67840700
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C(=O)O)C=CC2
• InChI: InChI=1S/C26H26N6O3/c1-2-3-9-22-21(25(33)31-15-6-10-23(26(34)35)32(22)31)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-27-29-30-28-24/h4-8,10-14,23H,2-3,9,15-16H2,1H3,(H,34,35)(H,27,28,29,30)
• InChIKey: RGBCKISLNXOIIH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

The IUPAC name of 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 67840700) is 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

What is the SMILES notation for 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

The canonical SMILES for 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C(=O)O)C=CC2.

What is the InChIKey of 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

The InChIKey is RGBCKISLNXOIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-2-3-9-22-21(25(33)31-15-6-10-23(26(34)35)32(22)31)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-27-29-30-28-24/h4-8,10-14,23H,2-3,9,15-16H2,1H3,(H,34,35)(H,27,28,29,30).

What are the key properties of 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 67840700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).