(4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C23H17FN6O3 — CID 136917201

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

(4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136917201) has the molecular formula C23H17FN6O3 and a molecular weight of 444.43 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136917201
• Molecular Formula: C23H17FN6O3
• Molecular Weight: 444.43 g/mol
• Exact Mass: 444.13
• IUPAC Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2nncc(-c3ccc(F)cc3)n2)c2c1[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2
• InChI: InChI=1S/C23H17FN6O3/c1-12-21-16(14-4-7-18-19(8-14)33-11-32-18)9-20(31)27-22(21)30(29-12)23-26-17(10-25-28-23)13-2-5-15(24)6-3-13/h2-8,10,16H,9,11H2,1H3,(H,27,31)/t16-/m1/s1
• InChIKey: GWTPAXJSCKDABX-MRXNPFEDSA-N
• XLogP: 3.37
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.43
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136917201) is (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nncc(-c3ccc(F)cc3)n2)c2c1[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2.

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

The InChIKey is GWTPAXJSCKDABX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17FN6O3/c1-12-21-16(14-4-7-18-19(8-14)33-11-32-18)9-20(31)27-22(21)30(29-12)23-26-17(10-25-28-23)13-2-5-15(24)6-3-13/h2-8,10,16H,9,11H2,1H3,(H,27,31)/t16-/m1/s1.

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

(4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 444.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136917201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).