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

C27H24N6O4 — CID 136888194

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

(4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136888194) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136888194
• Molecular Formula: C27H24N6O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)ccc1OC
• InChI: InChI=1S/C27H24N6O4/c1-5-12-37-23-13-18(8-11-22(23)36-4)20-14-24(34)30-26-25(20)16(2)32-33(26)27-29-21(15-28-31-27)17-6-9-19(35-3)10-7-17/h1,6-11,13,15,20H,12,14H2,2-4H3,(H,30,34)/t20-/m0/s1
• InChIKey: HJZREQPDJUSGKC-FQEVSTJZSA-N
• XLogP: 3.54
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136888194) is (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)ccc1OC.

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

The InChIKey is HJZREQPDJUSGKC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-5-12-37-23-13-18(8-11-22(23)36-4)20-14-24(34)30-26-25(20)16(2)32-33(26)27-29-21(15-28-31-27)17-6-9-19(35-3)10-7-17/h1,6-11,13,15,20H,12,14H2,2-4H3,(H,30,34)/t20-/m0/s1.

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

(4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 496.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136888194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).