2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C30H40N6O3 — CID 134603512

About 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 134603512) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
• PubChem CID: 134603512
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
• SMILES: Cc1cc(OCCCN(CCCN(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1O
• InChI: InChI=1S/C30H40N6O3/c1-21-19-24(13-14-25(21)37)39-18-8-17-35(16-7-15-34(5)6)29-32-28(31-26-20-27(38)33-36(26)29)22-9-11-23(12-10-22)30(2,3)4/h9-14,19-20,37H,7-8,15-18H2,1-6H3,(H,33,38)
• InChIKey: ZQSKYAFCHNMRPT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 98.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The IUPAC name of 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 134603512) is 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The canonical SMILES for 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is Cc1cc(OCCCN(CCCN(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1O.

What is the InChIKey of 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The InChIKey is ZQSKYAFCHNMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-21-19-24(13-14-25(21)37)39-18-8-17-35(16-7-15-34(5)6)29-32-28(31-26-20-27(38)33-36(26)29)22-9-11-23(12-10-22)30(2,3)4/h9-14,19-20,37H,7-8,15-18H2,1-6H3,(H,33,38).

What are the key properties of 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 532.69 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-4-[3-(dimethylamino)propyl-[3-(4-hydroxy-3-methylphenoxy)propyl]amino]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 134603512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).