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

C35H45N7O2 — CID 67840476

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

N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide (PubChem CID 67840476) has the molecular formula C35H45N7O2 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide
• PubChem CID: 67840476
• Molecular Formula: C35H45N7O2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.36
• IUPAC Name: N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)NC(C)(C)C)CCCCC1
• InChI: InChI=1S/C35H45N7O2/c1-5-12-29-28(23-24-16-18-25(19-17-24)26-13-7-8-14-27(26)31-37-39-40-38-31)32(43)42-30(15-11-22-41(29)42)35(20-9-6-10-21-35)33(44)36-34(2,3)4/h7-8,13-14,16-19,30H,5-6,9-12,15,20-23H2,1-4H3,(H,36,44)(H,37,38,39,40)
• InChIKey: VLNIKHKSPQDZCG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide (CID 67840476) is N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)NC(C)(C)C)CCCCC1.

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

The InChIKey is VLNIKHKSPQDZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O2/c1-5-12-29-28(23-24-16-18-25(19-17-24)26-13-7-8-14-27(26)31-37-39-40-38-31)32(43)42-30(15-11-22-41(29)42)35(20-9-6-10-21-35)33(44)36-34(2,3)4/h7-8,13-14,16-19,30H,5-6,9-12,15,20-23H2,1-4H3,(H,36,44)(H,37,38,39,40).

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

N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 595.79 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67840476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).