(2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate

C24H26N2O3 — CID 101484661

IUPAC(2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate
SMILESCC1(C)CN2C(c3ccccc3)C(C)(C)C(OC(=O)c3ccccc3)=CN2C1=O
InChIInChI=1S/C24H26N2O3/c1-23(2)16-26-20(17-11-7-5-8-12-17)24(3,4)19(15-25(26)22(23)28)29-21(27)18-13-9-6-10-14-18/h5-15,20H,16H2,1-4H3
InChIKeyNGUSIRYELFAMAA-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.55
Rot. Bonds3

About (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate

(2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate (PubChem CID 101484661) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate
PubChem CID101484661
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate
SMILESCC1(C)CN2C(c3ccccc3)C(C)(C)C(OC(=O)c3ccccc3)=CN2C1=O
InChIInChI=1S/C24H26N2O3/c1-23(2)16-26-20(17-11-7-5-8-12-17)24(3,4)19(15-25(26)22(23)28)29-21(27)18-13-9-6-10-14-18/h5-15,20H,16H2,1-4H3
InChIKeyNGUSIRYELFAMAA-UHFFFAOYSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[(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
[(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
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
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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
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[5-[Benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate?
The IUPAC name of (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate (CID 101484661) is (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate is CC1(C)CN2C(c3ccccc3)C(C)(C)C(OC(=O)c3ccccc3)=CN2C1=O.
What is the InChIKey of (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate?
The InChIKey is NGUSIRYELFAMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-23(2)16-26-20(17-11-7-5-8-12-17)24(3,4)19(15-25(26)22(23)28)29-21(27)18-13-9-6-10-14-18/h5-15,20H,16H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate?
(2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate has a molecular weight of 390.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate is sourced from PubChem (CID 101484661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).