(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C28H26N6O3 — CID 136916748

About (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136916748) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136916748
• Molecular Formula: C28H26N6O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)cc1OCC
• InChI: InChI=1S/C28H26N6O3/c1-5-13-37-23-12-11-20(14-24(23)36-6-2)21-15-25(35)31-27-26(21)18(4)33-34(27)28-30-22(16-29-32-28)19-9-7-17(3)8-10-19/h1,7-12,14,16,21H,6,13,15H2,2-4H3,(H,31,35)/t21-/m0/s1
• InChIKey: QWGNZZZBGBVHGE-NRFANRHFSA-N
• XLogP: 4.23
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136916748) is (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)cc1OCC.

What is the InChIKey of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is QWGNZZZBGBVHGE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-5-13-37-23-12-11-20(14-24(23)36-6-2)21-15-25(35)31-27-26(21)18(4)33-34(27)28-30-22(16-29-32-28)19-9-7-17(3)8-10-19/h1,7-12,14,16,21H,6,13,15H2,2-4H3,(H,31,35)/t21-/m0/s1.

What are the key properties of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 494.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136916748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).