[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate

C23H24N2O3 — CID 101484655

IUPAC[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESC[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H24N2O3/c1-16-14-20(26)24-15-19(28-22(27)18-12-8-5-9-13-18)23(2,3)21(25(16)24)17-10-6-4-7-11-17/h4-13,15-16,21H,14H2,1-3H3/t16-,21+/m0/s1
InChIKeyYEBQXBYLCKPDJM-HRAATJIYSA-N
MW376.46 g/mol
LogP4.30
Rot. Bonds3

About [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate

[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (PubChem CID 101484655) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
PubChem CID101484655
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESC[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H24N2O3/c1-16-14-20(26)24-15-19(28-22(27)18-12-8-5-9-13-18)23(2,3)21(25(16)24)17-10-6-4-7-11-17/h4-13,15-16,21H,14H2,1-3H3/t16-,21+/m0/s1
InChIKeyYEBQXBYLCKPDJM-HRAATJIYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate 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 [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The IUPAC name of [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (CID 101484655) is [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.
What is the SMILES notation for [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The canonical SMILES for [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is C[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3)N12.
What is the InChIKey of [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The InChIKey is YEBQXBYLCKPDJM-HRAATJIYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-14-20(26)24-15-19(28-22(27)18-12-8-5-9-13-18)23(2,3)21(25(16)24)17-10-6-4-7-11-17/h4-13,15-16,21H,14H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is sourced from PubChem (CID 101484655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).