1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

C27H30N6O3 — CID 54332669

About 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 54332669) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• PubChem CID: 54332669
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)O
• InChI: InChI=1S/C27H30N6O3/c1-3-4-9-23-22(26(34)33-24(27(35)36)15-10-17(2)32(23)33)16-18-11-13-19(14-12-18)20-7-5-6-8-21(20)25-28-30-31-29-25/h5-8,11-14,17,24H,3-4,9-10,15-16H2,1-2H3,(H,35,36)(H,28,29,30,31)
• InChIKey: SZLCNJYEDOHGLN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 54332669) is 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

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

The canonical SMILES for 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)O.

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

The InChIKey is SZLCNJYEDOHGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-4-9-23-22(26(34)33-24(27(35)36)15-10-17(2)32(23)33)16-18-11-13-19(14-12-18)20-7-5-6-8-21(20)25-28-30-31-29-25/h5-8,11-14,17,24H,3-4,9-10,15-16H2,1-2H3,(H,35,36)(H,28,29,30,31).

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

1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 486.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 54332669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).