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

C26H30N2O3 — CID 101484656

IUPAC[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESCC(C)(C)[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3)N12
InChIInChI=1S/C26H30N2O3/c1-25(2,3)20-16-22(29)27-17-21(31-24(30)19-14-10-7-11-15-19)26(4,5)23(28(20)27)18-12-8-6-9-13-18/h6-15,17,20,23H,16H2,1-5H3/t20-,23-/m1/s1
InChIKeyXOOPETBICOMHLV-NFBKMPQASA-N
MW418.54 g/mol
LogP5.33
Rot. Bonds3

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

[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (PubChem CID 101484656) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
PubChem CID101484656
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESCC(C)(C)[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3)N12
InChIInChI=1S/C26H30N2O3/c1-25(2,3)20-16-22(29)27-17-21(31-24(30)19-14-10-7-11-15-19)26(4,5)23(28(20)27)18-12-8-6-9-13-18/h6-15,17,20,23H,16H2,1-5H3/t20-,23-/m1/s1
InChIKeyXOOPETBICOMHLV-NFBKMPQASA-N
XLogP5.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5R)-3-tert-butyl-6,6-dimethyl-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

Related Compounds

[(3R,5R)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484654
[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484659
(2,2,6,6-Tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate
CID 101484661
ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate
CID 102499443
[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 134841849
[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 134842455
gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate
CID 134842456
methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate
CID 134925537
[(3S,5S)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 135062479
Benzyl 2-(4-((tert-butoxycarbonyl)methyl)benzoyl)-pyrazolidine-1-carboxylate
CID 69172857
[5-[Benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate
CID 90327241
Tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate
CID 10695942

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The IUPAC name of [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (CID 101484656) is [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.
What is the SMILES notation for [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The canonical SMILES for [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is CC(C)(C)[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3)N12.
What is the InChIKey of [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The InChIKey is XOOPETBICOMHLV-NFBKMPQASA-N. The full InChI is InChI=1S/C26H30N2O3/c1-25(2,3)20-16-22(29)27-17-21(31-24(30)19-14-10-7-11-15-19)26(4,5)23(28(20)27)18-12-8-6-9-13-18/h6-15,17,20,23H,16H2,1-5H3/t20-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate has a molecular weight of 418.54 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is sourced from PubChem (CID 101484656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).