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

C32H41N7O2 — CID 67840419

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

N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide (PubChem CID 67840419) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide
• PubChem CID: 67840419
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide
• SMILES: CCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)NC(C)(C)C
• InChI: InChI=1S/C32H41N7O2/c1-6-7-8-13-27-26(31(41)39-28(19-14-21(2)38(27)39)30(40)33-32(3,4)5)20-22-15-17-23(18-16-22)24-11-9-10-12-25(24)29-34-36-37-35-29/h9-12,15-18,21,28H,6-8,13-14,19-20H2,1-5H3,(H,33,40)(H,34,35,36,37)
• InChIKey: ZPLYPKGLUCBBFK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 110.49 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	555.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide (CID 67840419) is N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide.

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

The canonical SMILES for N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide is CCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)NC(C)(C)C.

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

The InChIKey is ZPLYPKGLUCBBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-6-7-8-13-27-26(31(41)39-28(19-14-21(2)38(27)39)30(40)33-32(3,4)5)20-22-15-17-23(18-16-22)24-11-9-10-12-25(24)29-34-36-37-35-29/h9-12,15-18,21,28H,6-8,13-14,19-20H2,1-5H3,(H,33,40)(H,34,35,36,37).

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

N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide has a molecular weight of 555.73 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide is sourced from PubChem (CID 67840419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).