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

C26H22N6O3 — CID 135876823

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

4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135876823) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135876823
• Molecular Formula: C26H22N6O3
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.18
• IUPAC Name: 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C#CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)ccc1OC
• InChI: InChI=1S/C26H22N6O3/c1-4-12-35-22-13-18(10-11-21(22)34-3)19-14-23(33)29-25-24(19)16(2)31-32(25)26-28-20(15-27-30-26)17-8-6-5-7-9-17/h1,5-11,13,15,19H,12,14H2,2-3H3,(H,29,33)
• InChIKey: KFZUBDXXOBIDJF-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	3.53
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 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135876823) is 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)ccc1OC.

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

The InChIKey is KFZUBDXXOBIDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-4-12-35-22-13-18(10-11-21(22)34-3)19-14-23(33)29-25-24(19)16(2)31-32(25)26-28-20(15-27-30-26)17-8-6-5-7-9-17/h1,5-11,13,15,19H,12,14H2,2-3H3,(H,29,33).

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

4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 466.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135876823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).