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

C35H44N6O3 — CID 67840446

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

ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate (PubChem CID 67840446) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate
• PubChem CID: 67840446
• Molecular Formula: C35H44N6O3
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.35
• IUPAC Name: ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)OCC)CCCCCC1)CCC2
• InChI: InChI=1S/C35H44N6O3/c1-3-5-15-30-29(24-25-17-19-26(20-18-25)27-13-8-9-14-28(27)32-36-38-39-37-32)33(42)40-23-12-16-31(41(30)40)35(34(43)44-4-2)21-10-6-7-11-22-35/h8-9,13-14,17-20,31H,3-7,10-12,15-16,21-24H2,1-2H3,(H,36,37,38,39)
• InChIKey: FTFCUYQQXHUZCZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate (CID 67840446) is ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)OCC)CCCCCC1)CCC2.

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

The InChIKey is FTFCUYQQXHUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O3/c1-3-5-15-30-29(24-25-17-19-26(20-18-25)27-13-8-9-14-28(27)32-36-38-39-37-32)33(42)40-23-12-16-31(41(30)40)35(34(43)44-4-2)21-10-6-7-11-22-35/h8-9,13-14,17-20,31H,3-7,10-12,15-16,21-24H2,1-2H3,(H,36,37,38,39).

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

ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate has a molecular weight of 596.78 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cycloheptane-1-carboxylate is sourced from PubChem (CID 67840446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).