ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C114H105ClF8N24O8 — CID 161443345

About ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 161443345) has the molecular formula C114H105ClF8N24O8 and a molecular weight of 2126.69 g/mol. Its IUPAC name is ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• PubChem CID: 161443345
• Molecular Formula: C114H105ClF8N24O8
• Molecular Weight: 2126.69 g/mol
• Exact Mass: 2124.81
• IUPAC Name: ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• SMILES: CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Cl.CN1CCN(c2c(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cnc3c2c(-c2ccccc2)nn3-c2ccccc2)CC1.CN1CCN(c2c(C(=O)O)cnc3c2c(-c2ccccc2)nn3-c2ccccc2)CC1.CN1CCN(c2c(C(N)=O)cnc3c2c(-c2ccccc2)nn3-c2ccccc2)CC1.CN1CCNCC1.O=C=Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H27F4N7O2.C24H24N6O.C24H23N5O2.C21H16ClN3O2.C8H3F4NO.C5H12N2/c1-41-14-16-42(17-15-41)28-23(30(44)39-31(45)38-21-12-13-25(33)24(18-21)32(34,35)36)19-37-29-26(28)27(20-8-4-2-5-9-20)40-43(29)22-10-6-3-7-11-22;1-28-12-14-29(15-13-28)22-19(23(25)31)16-26-24-20(22)21(17-8-4-2-5-9-17)27-30(24)18-10-6-3-7-11-18;1-27-12-14-28(15-13-27)22-19(24(30)31)16-25-23-20(22)21(17-8-4-2-5-9-17)26-29(23)18-10-6-3-7-11-18;1-2-27-21(26)16-13-23-20-17(18(16)22)19(14-9-5-3-6-10-14)24-25(20)15-11-7-4-8-12-15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-7-4-2-6-3-5-7/h2-13,18-19H,14-17H2,1H3,(H2,38,39,44,45);2-11,16H,12-15H2,1H3,(H2,25,31);2-11,16H,12-15H2,1H3,(H,30,31);3-13H,2H2,1H3;1-3H;6H,2-5H2,1H3
• InChIKey: VZOPFEYCAWVOIN-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 351.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.69
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The IUPAC name of ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 161443345) is ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

What is the SMILES notation for ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The canonical SMILES for ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Cl.CN1CCN(c2c(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cnc3c2c(-c2ccccc2)nn3-c2ccccc2)CC1.CN1CCN(c2c(C(=O)O)cnc3c2c(-c2ccccc2)nn3-c2ccccc2)CC1.CN1CCN(c2c(C(N)=O)cnc3c2c(-c2ccccc2)nn3-c2ccccc2)CC1.CN1CCNCC1.O=C=Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The InChIKey is VZOPFEYCAWVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N7O2.C24H24N6O.C24H23N5O2.C21H16ClN3O2.C8H3F4NO.C5H12N2/c1-41-14-16-42(17-15-41)28-23(30(44)39-31(45)38-21-12-13-25(33)24(18-21)32(34,35)36)19-37-29-26(28)27(20-8-4-2-5-9-20)40-43(29)22-10-6-3-7-11-22;1-28-12-14-29(15-13-28)22-19(23(25)31)16-26-24-20(22)21(17-8-4-2-5-9-17)27-30(24)18-10-6-3-7-11-18;1-27-12-14-28(15-13-27)22-19(24(30)31)16-25-23-20(22)21(17-8-4-2-5-9-17)26-29(23)18-10-6-3-7-11-18;1-2-27-21(26)16-13-23-20-17(18(16)22)19(14-9-5-3-6-10-14)24-25(20)15-11-7-4-8-12-15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-7-4-2-6-3-5-7/h2-13,18-19H,14-17H2,1H3,(H2,38,39,44,45);2-11,16H,12-15H2,1H3,(H2,25,31);2-11,16H,12-15H2,1H3,(H,30,31);3-13H,2H2,1H3;1-3H;6H,2-5H2,1H3.

What are the key properties of ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 2126.69 g/mol, XLogP of 19.69, 18 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 161443345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).