5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one

C30H26N4O3 — CID 126375214

About 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one

5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 126375214) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
• PubChem CID: 126375214
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
• SMILES: C#CCOc1cccc(C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1
• InChI: InChI=1S/C30H26N4O3/c1-4-16-37-23-7-5-6-22(17-23)24(25-27(31-33-29(25)35)20-12-8-18(2)9-13-20)26-28(32-34-30(26)36)21-14-10-19(3)11-15-21/h1,5-15,17,24H,16H2,2-3H3,(H2,31,33,35)(H2,32,34,36)
• InChIKey: BGBWLXSNTPURIT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?

The IUPAC name of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 126375214) is 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?

The canonical SMILES for 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is C#CCOc1cccc(C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1.

What is the InChIKey of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?

The InChIKey is BGBWLXSNTPURIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-4-16-37-23-7-5-6-22(17-23)24(25-27(31-33-29(25)35)20-12-8-18(2)9-13-20)26-28(32-34-30(26)36)21-14-10-19(3)11-15-21/h1,5-15,17,24H,16H2,2-3H3,(H2,31,33,35)(H2,32,34,36).

What are the key properties of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?

5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 490.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126375214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).