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

C27H26N6O4 — CID 136917072

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

(4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136917072) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136917072
• Molecular Formula: C27H26N6O4
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)cc1OC
• InChI: InChI=1S/C27H26N6O4/c1-5-11-37-22-10-9-17(13-23(22)36-4)20-14-24(34)30-26-25(20)16(2)32-33(26)27-29-21(15-28-31-27)18-7-6-8-19(12-18)35-3/h5-10,12-13,15,20H,1,11,14H2,2-4H3,(H,30,34)/t20-/m1/s1
• InChIKey: AGLHQWACGMFJGC-HXUWFJFHSA-N
• XLogP: 4.09
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136917072) is (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)cc1OC.

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

The InChIKey is AGLHQWACGMFJGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-5-11-37-22-10-9-17(13-23(22)36-4)20-14-24(34)30-26-25(20)16(2)32-33(26)27-29-21(15-28-31-27)18-7-6-8-19(12-18)35-3/h5-10,12-13,15,20H,1,11,14H2,2-4H3,(H,30,34)/t20-/m1/s1.

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

(4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 498.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136917072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).