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

C32H38N6O3 — CID 67815361

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

1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 67815361) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67815361
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)O)CCCCC1
• InChI: InChI=1S/C32H38N6O3/c1-2-3-12-27-26(30(39)38-28(13-9-20-37(27)38)32(31(40)41)18-7-4-8-19-32)21-22-14-16-23(17-15-22)24-10-5-6-11-25(24)29-33-35-36-34-29/h5-6,10-11,14-17,28H,2-4,7-9,12-13,18-21H2,1H3,(H,40,41)(H,33,34,35,36)
• InChIKey: LNVUAUVFUBDQHB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid (CID 67815361) is 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)O)CCCCC1.

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

The InChIKey is LNVUAUVFUBDQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-2-3-12-27-26(30(39)38-28(13-9-20-37(27)38)32(31(40)41)18-7-4-8-19-32)21-22-14-16-23(17-15-22)24-10-5-6-11-25(24)29-33-35-36-34-29/h5-6,10-11,14-17,28H,2-4,7-9,12-13,18-21H2,1H3,(H,40,41)(H,33,34,35,36).

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

1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 554.70 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67815361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).