7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride

C84H74Cl4F15N20O20P — CID 157250037

About 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride

7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride (PubChem CID 157250037) has the molecular formula C84H74Cl4F15N20O20P and a molecular weight of 2141.39 g/mol. Its IUPAC name is 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride.

Molecular Properties

• Compound Name: 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride
• PubChem CID: 157250037
• Molecular Formula: C84H74Cl4F15N20O20P
• Molecular Weight: 2141.39 g/mol
• Exact Mass: 2138.36
• IUPAC Name: 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride
• SMILES: C=CC(=O)OC.COC(=O)CC1c2c(ccc[n+]2[O-])C(=O)N1c1cnn(CC(F)(F)F)c1.COC(=O)CC1c2nc(-c3ccc(OC)c(OC)c3)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.COC(=O)CC1c2nc(Cl)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.COC(=O)CC1c2ncccc2C(=O)N1c1cnn(CC(F)(F)F)c1.O=C1c2cccnc2C(O)N1c1cnn(CC(F)(F)F)c1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C23H21F3N4O5.C15H12ClF3N4O3.C15H13F3N4O4.C15H13F3N4O3.C12H9F3N4O2.C4H6O2.Cl3OP/c1-33-18-7-4-13(8-19(18)34-2)16-6-5-15-21(28-16)17(9-20(31)35-3)30(22(15)32)14-10-27-29(11-14)12-23(24,25)26;1-26-12(24)4-10-13-9(2-3-11(16)21-13)14(25)23(10)8-5-20-22(6-8)7-15(17,18)19;1-26-12(23)5-11-13-10(3-2-4-21(13)25)14(24)22(11)9-6-19-20(7-9)8-15(16,17)18;1-25-12(23)5-11-13-10(3-2-4-19-13)14(24)22(11)9-6-20-21(7-9)8-15(16,17)18;13-12(14,15)6-18-5-7(4-17-18)19-10(20)8-2-1-3-16-9(8)11(19)21;1-3-4(5)6-2;1-5(2,3)4/h4-8,10-11,17H,9,12H2,1-3H3;2-3,5-6,10H,4,7H2,1H3;2-4,6-7,11H,5,8H2,1H3;2-4,6-7,11H,5,8H2,1H3;1-5,11,21H,6H2;3H,1H2,2H3
• InChIKey: AWFQQFHOWWDZOO-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 456.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.39
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride?

The IUPAC name of 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride (CID 157250037) is 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride.

What is the SMILES notation for 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride?

The canonical SMILES for 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride is C=CC(=O)OC.COC(=O)CC1c2c(ccc[n+]2[O-])C(=O)N1c1cnn(CC(F)(F)F)c1.COC(=O)CC1c2nc(-c3ccc(OC)c(OC)c3)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.COC(=O)CC1c2nc(Cl)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.COC(=O)CC1c2ncccc2C(=O)N1c1cnn(CC(F)(F)F)c1.O=C1c2cccnc2C(O)N1c1cnn(CC(F)(F)F)c1.O=P(Cl)(Cl)Cl.

What is the InChIKey of 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride?

The InChIKey is AWFQQFHOWWDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5.C15H12ClF3N4O3.C15H13F3N4O4.C15H13F3N4O3.C12H9F3N4O2.C4H6O2.Cl3OP/c1-33-18-7-4-13(8-19(18)34-2)16-6-5-15-21(28-16)17(9-20(31)35-3)30(22(15)32)14-10-27-29(11-14)12-23(24,25)26;1-26-12(24)4-10-13-9(2-3-11(16)21-13)14(25)23(10)8-5-20-22(6-8)7-15(17,18)19;1-26-12(23)5-11-13-10(3-2-4-21(13)25)14(24)22(11)9-6-19-20(7-9)8-15(16,17)18;1-25-12(23)5-11-13-10(3-2-4-19-13)14(24)22(11)9-6-20-21(7-9)8-15(16,17)18;13-12(14,15)6-18-5-7(4-17-18)19-10(20)8-2-1-3-16-9(8)11(19)21;1-3-4(5)6-2;1-5(2,3)4/h4-8,10-11,17H,9,12H2,1-3H3;2-3,5-6,10H,4,7H2,1H3;2-4,6-7,11H,5,8H2,1H3;2-4,6-7,11H,5,8H2,1H3;1-5,11,21H,6H2;3H,1H2,2H3;.

What are the key properties of 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride?

7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride has a molecular weight of 2141.39 g/mol, XLogP of 14.64, 22 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[2-(3,4-dimethoxyphenyl)-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl 2-[1-oxido-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-1-ium-7-yl]acetate;methyl 2-[5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate;methyl prop-2-enoate;phosphoryl trichloride is sourced from PubChem (CID 157250037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).