4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine

C57H44Cl3FN12O2 — CID 161121567

About 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 161121567) has the molecular formula C57H44Cl3FN12O2 and a molecular weight of 1054.42 g/mol. Its IUPAC name is 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine
• PubChem CID: 161121567
• Molecular Formula: C57H44Cl3FN12O2
• Molecular Weight: 1054.42 g/mol
• Exact Mass: 1052.28
• IUPAC Name: 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine
• SMILES: COc1ccc(-c2nnc3c(c(-c4cccc(OC)c4)nn3C)c2Cl)cc1.Cc1cccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)c1.Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21
• InChI: InChI=1S/C20H17ClN4O2.C19H15ClN4.C18H12ClFN4/c1-25-20-16(18(24-25)13-5-4-6-15(11-13)27-3)17(21)19(22-23-20)12-7-9-14(26-2)10-8-12;1-12-7-6-10-14(11-12)17-15-16(20)18(13-8-4-3-5-9-13)21-22-19(15)24(2)23-17;1-24-18-14(16(23-24)12-7-9-13(20)10-8-12)15(19)17(21-22-18)11-5-3-2-4-6-11/h4-11H,1-3H3;3-11H,1-2H3;2-10H,1H3
• InChIKey: ULACUMNMRQOACZ-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 149.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.42
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine?

The IUPAC name of 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine (CID 161121567) is 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine?

The canonical SMILES for 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine is COc1ccc(-c2nnc3c(c(-c4cccc(OC)c4)nn3C)c2Cl)cc1.Cc1cccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)c1.Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21.

What is the InChIKey of 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine?

The InChIKey is ULACUMNMRQOACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2.C19H15ClN4.C18H12ClFN4/c1-25-20-16(18(24-25)13-5-4-6-15(11-13)27-3)17(21)19(22-23-20)12-7-9-14(26-2)10-8-12;1-12-7-6-10-14(11-12)17-15-16(20)18(13-8-4-3-5-9-13)21-22-19(15)24(2)23-17;1-24-18-14(16(23-24)12-7-9-13(20)10-8-12)15(19)17(21-22-18)11-5-3-2-4-6-11/h4-11H,1-3H3;3-11H,1-2H3;2-10H,1H3.

What are the key properties of 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine?

4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 1054.42 g/mol, XLogP of 13.52, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 161121567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).