(4S)-4-(3-methoxy-4-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 136916894

About (4S)-4-(3-methoxy-4-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

(4S)-4-(3-methoxy-4-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 136916894) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (4S)-4-(3-methoxy-4-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: (4S)-4-(3-methoxy-4-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: 136916894
• Molecular Formula: C26H22N6O3
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.18
• IUPAC Name: (4S)-4-(3-methoxy-4-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#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1OC
• InChI: InChI=1S/C26H22N6O3/c1-4-12-35-21-11-10-18(13-22(21)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)/t19-/m0/s1
• InChIKey: QKZVSEMOODMQFO-IBGZPJMESA-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 (4S)-4-(3-methoxy-4-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 (4S)-4-(3-methoxy-4-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 136916894) is (4S)-4-(3-methoxy-4-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 (4S)-4-(3-methoxy-4-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 (4S)-4-(3-methoxy-4-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#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1OC.

What is the InChIKey of (4S)-4-(3-methoxy-4-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 QKZVSEMOODMQFO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22N6O3/c1-4-12-35-21-11-10-18(13-22(21)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)/t19-/m0/s1.

What are the key properties of (4S)-4-(3-methoxy-4-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?

(4S)-4-(3-methoxy-4-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 (4S)-4-(3-methoxy-4-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 136916894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).