1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine

C118H127F3N24O5 — CID 158543488

About 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine (PubChem CID 158543488) has the molecular formula C118H127F3N24O5 and a molecular weight of 2018.47 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine.

Molecular Properties

• Compound Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine
• PubChem CID: 158543488
• Molecular Formula: C118H127F3N24O5
• Molecular Weight: 2018.47 g/mol
• Exact Mass: 2017.04
• IUPAC Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine
• SMILES: Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCc5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)CC4)nnc(C)c3c2C)cc1.Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCc5cnc[nH]5)CC4)nnc(C)c3c2C)cc1.Cc1ccc(-n2nc3c(N4CCC(C(=O)O)CC4)nnc(C)c3c2C)cc1.NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C45H46N8O.C26H32N8O.C25H25N3.C20H23N5O2.C2HF3O/c1-32-21-23-40(24-22-32)53-34(3)41-33(2)48-49-43(42(41)50-53)51-28-25-35(26-29-51)44(54)46-27-13-20-39-30-52(31-47-39)45(36-14-7-4-8-15-36,37-16-9-5-10-17-37)38-18-11-6-12-19-38;1-17-6-8-22(9-7-17)34-19(3)23-18(2)30-31-25(24(23)32-34)33-13-10-20(11-14-33)26(35)28-12-4-5-21-15-27-16-29-21;26-18-10-17-24-19-28(20-27-24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23;1-12-4-6-16(7-5-12)25-14(3)17-13(2)21-22-19(18(17)23-25)24-10-8-15(9-11-24)20(26)27;3-2(4,5)1-6/h4-12,14-19,21-24,30-31,35H,13,20,25-29H2,1-3H3,(H,46,54);6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,27,29)(H,28,35);1-9,11-16,19-20H,10,17-18,26H2;4-7,15H,8-11H2,1-3H3,(H,26,27);1H
• InChIKey: HOUYEMKHMLMXEK-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 343.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.47
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine?

The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine (CID 158543488) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine.

What is the SMILES notation for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine?

The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine is Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCc5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)CC4)nnc(C)c3c2C)cc1.Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCc5cnc[nH]5)CC4)nnc(C)c3c2C)cc1.Cc1ccc(-n2nc3c(N4CCC(C(=O)O)CC4)nnc(C)c3c2C)cc1.NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=CC(F)(F)F.

What is the InChIKey of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine?

The InChIKey is HOUYEMKHMLMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O.C26H32N8O.C25H25N3.C20H23N5O2.C2HF3O/c1-32-21-23-40(24-22-32)53-34(3)41-33(2)48-49-43(42(41)50-53)51-28-25-35(26-29-51)44(54)46-27-13-20-39-30-52(31-47-39)45(36-14-7-4-8-15-36,37-16-9-5-10-17-37)38-18-11-6-12-19-38;1-17-6-8-22(9-7-17)34-19(3)23-18(2)30-31-25(24(23)32-34)33-13-10-20(11-14-33)26(35)28-12-4-5-21-15-27-16-29-21;26-18-10-17-24-19-28(20-27-24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23;1-12-4-6-16(7-5-12)25-14(3)17-13(2)21-22-19(18(17)23-25)24-10-8-15(9-11-24)20(26)27;3-2(4,5)1-6/h4-12,14-19,21-24,30-31,35H,13,20,25-29H2,1-3H3,(H,46,54);6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,27,29)(H,28,35);1-9,11-16,19-20H,10,17-18,26H2;4-7,15H,8-11H2,1-3H3,(H,26,27);1H.

What are the key properties of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine?

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine has a molecular weight of 2018.47 g/mol, XLogP of 19.58, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1H-imidazol-5-yl)propyl]piperidine-4-carboxamide;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid;1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(1-tritylimidazol-4-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde;3-(1-tritylimidazol-4-yl)propan-1-amine is sourced from PubChem (CID 158543488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).