6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C57H53F3N12O5 — CID 157202919

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 157202919) has the molecular formula C57H53F3N12O5 and a molecular weight of 1043.12 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 157202919
• Molecular Formula: C57H53F3N12O5
• Molecular Weight: 1043.12 g/mol
• Exact Mass: 1042.42
• IUPAC Name: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: CC1=NN(Cc2ccc(F)cc2)C2C=C(c3c(C)noc3C)C(=O)NC12.Cc1noc(C)c1-c1cc2c(c(C)nn2Cc2ccc(F)cc2)[n+]([O-])c1.Cc1noc(C)c1-c1cnc2c(C)nn(Cc3ccc(F)cc3)c2c1
• InChI: InChI=1S/C19H17FN4O2.C19H19FN4O2.C19H17FN4O/c1-11-18(13(3)26-22-11)15-8-17-19(24(25)10-15)12(2)21-23(17)9-14-4-6-16(20)7-5-14;1-10-17(12(3)26-23-10)15-8-16-18(21-19(15)25)11(2)22-24(16)9-13-4-6-14(20)7-5-13;1-11-18(13(3)25-23-11)15-8-17-19(21-9-15)12(2)22-24(17)10-14-4-6-16(20)7-5-14/h4-8,10H,9H2,1-3H3;4-8,16,18H,9H2,1-3H3,(H,21,25);4-9H,10H2,1-3H3
• InChIKey: PCZWJWMUJLVAEC-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 198.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.12
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 157202919) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is CC1=NN(Cc2ccc(F)cc2)C2C=C(c3c(C)noc3C)C(=O)NC12.Cc1noc(C)c1-c1cc2c(c(C)nn2Cc2ccc(F)cc2)[n+]([O-])c1.Cc1noc(C)c1-c1cnc2c(C)nn(Cc3ccc(F)cc3)c2c1.

What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is PCZWJWMUJLVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2.C19H19FN4O2.C19H17FN4O/c1-11-18(13(3)26-22-11)15-8-17-19(24(25)10-15)12(2)21-23(17)9-14-4-6-16(20)7-5-14;1-10-17(12(3)26-23-10)15-8-16-18(21-19(15)25)11(2)22-24(16)9-13-4-6-14(20)7-5-13;1-11-18(13(3)25-23-11)15-8-17-19(21-9-15)12(2)22-24(17)10-14-4-6-16(20)7-5-14/h4-8,10H,9H2,1-3H3;4-8,16,18H,9H2,1-3H3,(H,21,25);4-9H,10H2,1-3H3.

What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1043.12 g/mol, XLogP of 10.21, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-4,7a-dihydro-3aH-pyrazolo[4,3-b]pyridin-5-one;4-[1-[(4-fluorophenyl)methyl]-3-methyl-4-oxidopyrazolo[4,5-b]pyridin-4-ium-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 157202919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).