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

C28H26N2O3 — CID 134841849

IUPAC[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESCC1(C)C(OC(=O)c2ccccc2)=CN2C(=O)C[C@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2O3/c1-28(2)24(33-27(32)22-16-10-5-11-17-22)19-29-25(31)18-23(20-12-6-3-7-13-20)30(29)26(28)21-14-8-4-9-15-21/h3-17,19,23,26H,18H2,1-2H3/t23-,26+/m1/s1
InChIKeyKDEQODLYKWUUJI-BVAGGSTKSA-N
MW438.53 g/mol
LogP5.66
Rot. Bonds4

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

[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (PubChem CID 134841849) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
PubChem CID134841849
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESCC1(C)C(OC(=O)c2ccccc2)=CN2C(=O)C[C@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2O3/c1-28(2)24(33-27(32)22-16-10-5-11-17-22)19-29-25(31)18-23(20-12-6-3-7-13-20)30(29)26(28)21-14-8-4-9-15-21/h3-17,19,23,26H,18H2,1-2H3/t23-,26+/m1/s1
InChIKeyKDEQODLYKWUUJI-BVAGGSTKSA-N
XLogP5.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.66
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
(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
[(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
[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone
CID 135061540
[(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
[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate
CID 144866795
[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate
CID 166829501

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The IUPAC name of [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (CID 134841849) is [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.
What is the SMILES notation for [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The canonical SMILES for [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is CC1(C)C(OC(=O)c2ccccc2)=CN2C(=O)C[C@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The InChIKey is KDEQODLYKWUUJI-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-28(2)24(33-27(32)22-16-10-5-11-17-22)19-29-25(31)18-23(20-12-6-3-7-13-20)30(29)26(28)21-14-8-4-9-15-21/h3-17,19,23,26H,18H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate has a molecular weight of 438.53 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is sourced from PubChem (CID 134841849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).