1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride

C51H50Cl3F2N10O4P — CID 158256105

About 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride

1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride (PubChem CID 158256105) has the molecular formula C51H50Cl3F2N10O4P and a molecular weight of 1042.36 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride
• PubChem CID: 158256105
• Molecular Formula: C51H50Cl3F2N10O4P
• Molecular Weight: 1042.36 g/mol
• Exact Mass: 1040.28
• IUPAC Name: 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride
• SMILES: C.COc1cc(-c2nnc3n(C(C)c4ccc(F)cc4)cccc2-3)ccc1-n1cnc(C)c1.COc1cc(C(=NN)c2cccn(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C25H24FN5O2.C25H22FN5O.CH4.Cl3OP/c1-16-14-30(15-28-16)22-11-8-19(13-23(22)33-3)24(29-27)21-5-4-12-31(25(21)32)17(2)18-6-9-20(26)10-7-18;1-16-14-30(15-27-16)22-11-8-19(13-23(22)32-3)24-21-5-4-12-31(25(21)29-28-24)17(2)18-6-9-20(26)10-7-18;;1-5(2,3)4/h4-15,17H,27H2,1-3H3;4-15,17H,1-3H3;1H4
• InChIKey: GHHOTFMROJMTLY-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 162.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.36
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride?

The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride (CID 158256105) is 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride.

What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride?

The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride is C.COc1cc(-c2nnc3n(C(C)c4ccc(F)cc4)cccc2-3)ccc1-n1cnc(C)c1.COc1cc(C(=NN)c2cccn(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.O=P(Cl)(Cl)Cl.

What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride?

The InChIKey is GHHOTFMROJMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2.C25H22FN5O.CH4.Cl3OP/c1-16-14-30(15-28-16)22-11-8-19(13-23(22)33-3)24(29-27)21-5-4-12-31(25(21)32)17(2)18-6-9-20(26)10-7-18;1-16-14-30(15-27-16)22-11-8-19(13-23(22)32-3)24-21-5-4-12-31(25(21)29-28-24)17(2)18-6-9-20(26)10-7-18;;1-5(2,3)4/h4-15,17H,27H2,1-3H3;4-15,17H,1-3H3;1H4;.

What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride?

1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride has a molecular weight of 1042.36 g/mol, XLogP of 12.56, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride is sourced from PubChem (CID 158256105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).