3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine

C64H51Cl3F3N13O — CID 159054961

About 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine

3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine (PubChem CID 159054961) has the molecular formula C64H51Cl3F3N13O and a molecular weight of 1181.55 g/mol. Its IUPAC name is 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine
• PubChem CID: 159054961
• Molecular Formula: C64H51Cl3F3N13O
• Molecular Weight: 1181.55 g/mol
• Exact Mass: 1179.34
• IUPAC Name: 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine
• SMILES: CCC#Cc1cccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)c1.Clc1c(-c2ccccc2)nnc2c1c(-c1ccccc1)nn2CCN1CCOCC1.Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(C(F)(F)F)c3)nnc21
• InChI: InChI=1S/C23H22ClN5O.C22H17ClN4.C19H12ClF3N4/c24-20-19-21(17-7-3-1-4-8-17)27-29(12-11-28-13-15-30-16-14-28)23(19)26-25-22(20)18-9-5-2-6-10-18;1-3-4-9-15-10-8-13-17(14-15)20-18-19(23)21(16-11-6-5-7-12-16)24-25-22(18)27(2)26-20;1-27-18-14(16(26-27)11-6-3-2-4-7-11)15(20)17(24-25-18)12-8-5-9-13(10-12)19(21,22)23/h1-10H,11-16H2;5-8,10-14H,3H2,1-2H3;2-10H,1H3
• InChIKey: JXSXTHVRDCUORZ-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 143.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.55
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine?

The IUPAC name of 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine (CID 159054961) is 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine?

The canonical SMILES for 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine is CCC#Cc1cccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)c1.Clc1c(-c2ccccc2)nnc2c1c(-c1ccccc1)nn2CCN1CCOCC1.Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(C(F)(F)F)c3)nnc21.

What is the InChIKey of 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine?

The InChIKey is JXSXTHVRDCUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O.C22H17ClN4.C19H12ClF3N4/c24-20-19-21(17-7-3-1-4-8-17)27-29(12-11-28-13-15-30-16-14-28)23(19)26-25-22(20)18-9-5-2-6-10-18;1-3-4-9-15-10-8-13-17(14-15)20-18-19(23)21(16-11-6-5-7-12-16)24-25-22(18)27(2)26-20;1-27-18-14(16(26-27)11-6-3-2-4-7-11)15(20)17(24-25-18)12-8-5-9-13(10-12)19(21,22)23/h1-10H,11-16H2;5-8,10-14H,3H2,1-2H3;2-10H,1H3.

What are the key properties of 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine?

3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine has a molecular weight of 1181.55 g/mol, XLogP of 14.63, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-1-ynylphenyl)-4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 159054961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).