4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one

C97H77Cl5N20O — CID 162245924

About 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one

4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one (PubChem CID 162245924) has the molecular formula C97H77Cl5N20O and a molecular weight of 1716.09 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one
• PubChem CID: 162245924
• Molecular Formula: C97H77Cl5N20O
• Molecular Weight: 1716.09 g/mol
• Exact Mass: 1712.50
• IUPAC Name: 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccccc1-c1nn(C)c2nnc(-c3ccccc3)c(Cl)c12
• InChI: InChI=1S/C21H17ClN4O.4C19H15ClN4/c1-3-16(27)13-9-11-15(12-10-13)19-17-18(22)20(14-7-5-4-6-8-14)23-24-21(17)26(2)25-19;1-12-8-6-7-11-14(12)18-15-16(20)17(13-9-4-3-5-10-13)21-22-19(15)24(2)23-18;3*1-12-8-10-14(11-9-12)17-15-16(20)18(13-6-4-3-5-7-13)21-22-19(15)24(2)23-17/h4-12H,3H2,1-2H3;4*3-11H,1-2H3
• InChIKey: ZXIFZVZCTNOMMT-UHFFFAOYSA-N
• XLogP: 23.58
• TPSA: 235.07 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.09
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one?

The IUPAC name of 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one (CID 162245924) is 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one.

What is the SMILES notation for 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one?

The canonical SMILES for 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one is CCC(=O)c1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)cc1.Cc1ccccc1-c1nn(C)c2nnc(-c3ccccc3)c(Cl)c12.

What is the InChIKey of 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one?

The InChIKey is ZXIFZVZCTNOMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O.4C19H15ClN4/c1-3-16(27)13-9-11-15(12-10-13)19-17-18(22)20(14-7-5-4-6-8-14)23-24-21(17)26(2)25-19;1-12-8-6-7-11-14(12)18-15-16(20)17(13-9-4-3-5-10-13)21-22-19(15)24(2)23-18;3*1-12-8-10-14(11-9-12)17-15-16(20)18(13-6-4-3-5-7-13)21-22-19(15)24(2)23-17/h4-12H,3H2,1-2H3;4*3-11H,1-2H3.

What are the key properties of 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one?

4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one has a molecular weight of 1716.09 g/mol, XLogP of 23.58, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one is sourced from PubChem (CID 162245924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).