4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate

C69H62Cl3FN14O3 — CID 160625448

About 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate

4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate (PubChem CID 160625448) has the molecular formula C69H62Cl3FN14O3 and a molecular weight of 1260.71 g/mol. Its IUPAC name is 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate.

Molecular Properties

• Compound Name: 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate
• PubChem CID: 160625448
• Molecular Formula: C69H62Cl3FN14O3
• Molecular Weight: 1260.71 g/mol
• Exact Mass: 1258.42
• IUPAC Name: 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate
• SMILES: CC(C)COC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.Clc1c(-c2ccccc2)nnc2c1c(-c1ccccc1)nn2CCN1CCCC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(F)c3)nnc21)N1CCCC1
• InChI: InChI=1S/C23H19ClFN5O.C23H22ClN5.C23H21ClN4O2/c24-20-19-21(15-7-2-1-3-8-15)28-30(14-18(31)29-11-4-5-12-29)23(19)27-26-22(20)16-9-6-10-17(25)13-16;24-20-19-21(17-9-3-1-4-10-17)27-29(16-15-28-13-7-8-14-28)23(19)26-25-22(20)18-11-5-2-6-12-18;1-15(2)14-30-18(29)13-28-23-19(21(27-28)16-9-5-3-6-10-16)20(24)22(25-26-23)17-11-7-4-8-12-17/h1-3,6-10,13H,4-5,11-12,14H2;1-6,9-12H,7-8,13-16H2;3-12,15H,13-14H2,1-2H3
• InChIKey: RHFWPLQIIDFAKI-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 180.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.71
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate?

The IUPAC name of 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate (CID 160625448) is 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate.

What is the SMILES notation for 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate?

The canonical SMILES for 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate is CC(C)COC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.Clc1c(-c2ccccc2)nnc2c1c(-c1ccccc1)nn2CCN1CCCC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(F)c3)nnc21)N1CCCC1.

What is the InChIKey of 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate?

The InChIKey is RHFWPLQIIDFAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O.C23H22ClN5.C23H21ClN4O2/c24-20-19-21(15-7-2-1-3-8-15)28-30(14-18(31)29-11-4-5-12-29)23(19)27-26-22(20)16-9-6-10-17(25)13-16;24-20-19-21(17-9-3-1-4-10-17)27-29(16-15-28-13-7-8-14-28)23(19)26-25-22(20)18-11-5-2-6-12-18;1-15(2)14-30-18(29)13-28-23-19(21(27-28)16-9-5-3-6-10-16)20(24)22(25-26-23)17-11-7-4-8-12-17/h1-3,6-10,13H,4-5,11-12,14H2;1-6,9-12H,7-8,13-16H2;3-12,15H,13-14H2,1-2H3.

What are the key properties of 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate?

4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate has a molecular weight of 1260.71 g/mol, XLogP of 14.50, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate is sourced from PubChem (CID 160625448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).