1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine

C117H89F3N36O2 — CID 161245900

About 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine

1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine (PubChem CID 161245900) has the molecular formula C117H89F3N36O2 and a molecular weight of 2088.24 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
• PubChem CID: 161245900
• Molecular Formula: C117H89F3N36O2
• Molecular Weight: 2088.24 g/mol
• Exact Mass: 2086.79
• IUPAC Name: 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
• SMILES: Cc1cc(C)n(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)n1.Cc1ccn(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)n1.FC(F)(F)c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12.O=[N+]([O-])c1cnn(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)c1.[H]/N=C(\C)c1cnn(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)c1.c1cnc2c(c1)CN=C2Nc1ccc2c(-n3cccn3)nccc2c1
• InChI: InChI=1S/C21H17N7.C21H18N6.C20H16N6.C19H13N7O2.C19H14N6.C17H11F3N4/c1-13(22)16-11-26-28(12-16)21-18-5-4-17(9-14(18)6-8-24-21)27-20-19-15(10-25-20)3-2-7-23-19;1-13-10-14(2)27(26-13)21-18-6-5-17(11-15(18)7-9-23-21)25-20-19-16(12-24-20)4-3-8-22-19;1-13-7-10-26(25-13)20-17-5-4-16(11-14(17)6-9-22-20)24-19-18-15(12-23-19)3-2-8-21-18;27-26(28)15-10-23-25(11-15)19-16-4-3-14(8-12(16)5-7-21-19)24-18-17-13(9-22-18)2-1-6-20-17;1-3-14-12-22-18(17(14)20-7-1)24-15-4-5-16-13(11-15)6-9-21-19(16)25-10-2-8-23-25;18-17(19,20)13-4-1-3-10-9-11(6-7-12(10)13)22-16-15-14(23-24-16)5-2-8-21-15/h2-9,11-12,22H,10H2,1H3,(H,25,27);3-11H,12H2,1-2H3,(H,24,25);2-11H,12H2,1H3,(H,23,24);1-8,10-11H,9H2,(H,22,24);1-11H,12H2,(H,22,24);1-9H,(H2,22,23,24)/b22-13+
• InChIKey: VAQBVLACKLIDNG-KIMFAFICSA-N
• XLogP: 22.03
• TPSA: 460.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 14
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.24
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?

The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine (CID 161245900) is 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine.

What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?

The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine is Cc1cc(C)n(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)n1.Cc1ccn(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)n1.FC(F)(F)c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12.O=[N+]([O-])c1cnn(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)c1.[H]/N=C(\C)c1cnn(-c2nccc3cc(NC4=NCc5cccnc54)ccc23)c1.c1cnc2c(c1)CN=C2Nc1ccc2c(-n3cccn3)nccc2c1.

What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?

The InChIKey is VAQBVLACKLIDNG-KIMFAFICSA-N. The full InChI is InChI=1S/C21H17N7.C21H18N6.C20H16N6.C19H13N7O2.C19H14N6.C17H11F3N4/c1-13(22)16-11-26-28(12-16)21-18-5-4-17(9-14(18)6-8-24-21)27-20-19-15(10-25-20)3-2-7-23-19;1-13-10-14(2)27(26-13)21-18-6-5-17(11-15(18)7-9-23-21)25-20-19-16(12-24-20)4-3-8-22-19;1-13-7-10-26(25-13)20-17-5-4-16(11-14(17)6-9-22-20)24-19-18-15(12-23-19)3-2-8-21-18;27-26(28)15-10-23-25(11-15)19-16-4-3-14(8-12(16)5-7-21-19)24-18-17-13(9-22-18)2-1-6-20-17;1-3-14-12-22-18(17(14)20-7-1)24-15-4-5-16-13(11-15)6-9-21-19(16)25-10-2-8-23-25;18-17(19,20)13-4-1-3-10-9-11(6-7-12(10)13)22-16-15-14(23-24-16)5-2-8-21-15/h2-9,11-12,22H,10H2,1H3,(H,25,27);3-11H,12H2,1-2H3,(H,24,25);2-11H,12H2,1H3,(H,23,24);1-8,10-11H,9H2,(H,22,24);1-11H,12H2,(H,22,24);1-9H,(H2,22,23,24)/b22-13+;;;;;.

What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?

1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine has a molecular weight of 2088.24 g/mol, XLogP of 22.03, 14 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-ethanimidoylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(3-methylpyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-nitropyrazol-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-pyrazol-1-yl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-[5-(trifluoromethyl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine is sourced from PubChem (CID 161245900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).