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

C25H22ClF3N6O — CID 66575936

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H22ClF3N6O/c26-21-20-22(17-7-3-1-4-8-17)32-35(24(20)31-30-23(21)18-9-5-2-6-10-18)15-19(36)34-13-11-33(12-14-34)16-25(27,28)29/h1-10H,11-16H2
InChIKeyCFCNKCPTKNCNTM-UHFFFAOYSA-N
MW514.94 g/mol
LogP4.52
Rot. Bonds5

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

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 66575936) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID66575936
Molecular FormulaC25H22ClF3N6O
Molecular Weight514.94 g/mol
Exact Mass514.15
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H22ClF3N6O/c26-21-20-22(17-7-3-1-4-8-17)32-35(24(20)31-30-23(21)18-9-5-2-6-10-18)15-19(36)34-13-11-33(12-14-34)16-25(27,28)29/h1-10H,11-16H2
InChIKeyCFCNKCPTKNCNTM-UHFFFAOYSA-N
XLogP4.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 66575936) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is CFCNKCPTKNCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c26-21-20-22(17-7-3-1-4-8-17)32-35(24(20)31-30-23(21)18-9-5-2-6-10-18)15-19(36)34-13-11-33(12-14-34)16-25(27,28)29/h1-10H,11-16H2.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 514.94 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 66575936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).