4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone

C54H58Cl3N15O3S — CID 158116237

About 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone

4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 158116237) has the molecular formula C54H58Cl3N15O3S and a molecular weight of 1103.59 g/mol. Its IUPAC name is 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone
• PubChem CID: 158116237
• Molecular Formula: C54H58Cl3N15O3S
• Molecular Weight: 1103.59 g/mol
• Exact Mass: 1101.36
• IUPAC Name: 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone
• SMILES: CS(=O)(=O)CCn1nc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc21.Cc1nn(CC(=O)N2CCCC2)c2nnc(-c3ccccc3)c(Cl)c12.Cc1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12
• InChI: InChI=1S/C19H23ClN6.C18H18ClN5O.C17H17ClN4O2S/c1-14-16-17(20)18(15-6-4-3-5-7-15)21-22-19(16)26(23-14)13-12-25-10-8-24(2)9-11-25;1-12-15-16(19)17(13-7-3-2-4-8-13)20-21-18(15)24(22-12)11-14(25)23-9-5-6-10-23;1-25(23,24)10-9-22-17-13(15(21-22)12-7-8-12)14(18)16(19-20-17)11-5-3-2-4-6-11/h3-7H,8-13H2,1-2H3;2-4,7-8H,5-6,9-11H2,1H3;2-6,12H,7-10H2,1H3
• InChIKey: FRAPBBARBBDNSC-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 191.73 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.59
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

The IUPAC name of 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone (CID 158116237) is 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone is CS(=O)(=O)CCn1nc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc21.Cc1nn(CC(=O)N2CCCC2)c2nnc(-c3ccccc3)c(Cl)c12.Cc1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.

What is the InChIKey of 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

The InChIKey is FRAPBBARBBDNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6.C18H18ClN5O.C17H17ClN4O2S/c1-14-16-17(20)18(15-6-4-3-5-7-15)21-22-19(16)26(23-14)13-12-25-10-8-24(2)9-11-25;1-12-15-16(19)17(13-7-3-2-4-8-13)20-21-18(15)24(22-12)11-14(25)23-9-5-6-10-23;1-25(23,24)10-9-22-17-13(15(21-22)12-7-8-12)14(18)16(19-20-17)11-5-3-2-4-6-11/h3-7H,8-13H2,1-2H3;2-4,7-8H,5-6,9-11H2,1H3;2-6,12H,7-10H2,1H3.

What are the key properties of 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 1103.59 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 158116237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).