2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C24H23ClN6O3S — CID 66575856

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H23ClN6O3S/c1-35(33,34)30-14-12-29(13-15-30)19(32)16-31-24-20(22(28-31)17-8-4-2-5-9-17)21(25)23(26-27-24)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
InChIKeyDFHRKFICSWZEFZ-UHFFFAOYSA-N
MW511.01 g/mol
LogP2.92
Rot. Bonds5

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 66575856) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID66575856
Molecular FormulaC24H23ClN6O3S
Molecular Weight511.01 g/mol
Exact Mass510.12
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H23ClN6O3S/c1-35(33,34)30-14-12-29(13-15-30)19(32)16-31-24-20(22(28-31)17-8-4-2-5-9-17)21(25)23(26-27-24)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
InChIKeyDFHRKFICSWZEFZ-UHFFFAOYSA-N
XLogP2.92
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 66575856) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is DFHRKFICSWZEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-35(33,34)30-14-12-29(13-15-30)19(32)16-31-24-20(22(28-31)17-8-4-2-5-9-17)21(25)23(26-27-24)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 511.01 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66575856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).