2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide

C38H46N6O6 — CID 90727551

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide (PubChem CID 90727551) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide
• PubChem CID: 90727551
• Molecular Formula: C38H46N6O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.35
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(N2Nc3c(n[nH]c3C)C(Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C38H46N6O6/c1-9-30(50-31-21-12-24(37(5,6)10-2)22-29(31)38(7,8)11-3)35(45)39-25-13-15-26(16-14-25)43-36(46)34(33-32(42-43)23(4)40-41-33)49-28-19-17-27(18-20-28)44(47)48/h12-22,30,34,42H,9-11H2,1-8H3,(H,39,45)(H,40,41)
• InChIKey: CYGSJEBFUNBWNT-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 151.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide (CID 90727551) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(N2Nc3c(n[nH]c3C)C(Oc3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide?

The InChIKey is CYGSJEBFUNBWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-9-30(50-31-21-12-24(37(5,6)10-2)22-29(31)38(7,8)11-3)35(45)39-25-13-15-26(16-14-25)43-36(46)34(33-32(42-43)23(4)40-41-33)49-28-19-17-27(18-20-28)44(47)48/h12-22,30,34,42H,9-11H2,1-8H3,(H,39,45)(H,40,41).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide has a molecular weight of 682.82 g/mol, XLogP of 8.29, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide is sourced from PubChem (CID 90727551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).