4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine

C₄₇H₅₅ClN₁₄O₂S — CID 157073242

About 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 157073242) has the molecular formula C₄₇H₅₅ClN₁₄O₂S and a molecular weight of 915.57 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
• PubChem CID: 157073242
• Molecular Formula: C₄₇H₅₅ClN₁₄O₂S
• Molecular Weight: 915.57 g/mol
• Exact Mass: 914.40
• IUPAC Name: 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
• SMILES: CN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1
• InChI: InChI=1S/C24H29N7O2S.C23H26ClN7/c1-28-12-14-30(15-13-28)16-17-31-24-20(22(27-31)19-10-7-11-29(19)2)23(34(3,32)33)21(25-26-24)18-8-5-4-6-9-18;1-28-11-13-30(14-12-28)15-16-31-23-19(22(27-31)18-9-6-10-29(18)2)20(24)21(25-26-23)17-7-4-3-5-8-17/h4-11H,12-17H2,1-3H3;3-10H,11-16H2,1-2H3
• InChIKey: ACRDAQZDNBQGRU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 144.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?

The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine (CID 157073242) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?

The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1.

What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?

The InChIKey is ACRDAQZDNBQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S.C23H26ClN7/c1-28-12-14-30(15-13-28)16-17-31-24-20(22(27-31)19-10-7-11-29(19)2)23(34(3,32)33)21(25-26-24)18-8-5-4-6-9-18;1-28-11-13-30(14-12-28)15-16-31-23-19(22(27-31)18-9-6-10-29(18)2)20(24)21(25-26-23)17-7-4-3-5-8-17/h4-11H,12-17H2,1-3H3;3-10H,11-16H2,1-2H3.

What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 915.57 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 157073242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157073242 — identifiers, structure, computed properties (public domain)

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