Acetate → 1-(4-Cyclopropyl-2-fluorophenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

HRID 1148112Notes

Reaction equation

HRID 1148112 reaction equation
[CH3:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1.[CH:36]1([B:39]([OH:40])[OH:41])[CH2:37][CH2:38]1.[CH:50]1([P:51]([CH:52]2[CH2:53][CH2:54][CH2:55][CH2:56][CH2:57]2)[CH:58]2[CH2:59][CH2:60][CH2:61][CH2:62][CH2:63]2)[CH2:64][CH2:65][CH2:66][CH2:67][CH2:68]1.[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[cH:8][c:9]([F:33])[c:10](-[n:13]2[n:14][c:15](-[c:22]3[cH:23][cH:24][n:25][n:26]3-[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[c:16](=[O:21])[c:17]([O:19][CH3:20])[cH:18]2)[cH:11][cH:12]1)(=[O:34])=[O:35].[K+:47].[K+:48].[K+:49].[Na+:81].[O-:77][C:78]([OH:79])=[O:80].[O-:83][C:84]([CH3:85])=[O:86].[O-:87][C:88]([CH3:89])=[O:90].[OH2:76].[P:42]([O-:43])([O-:44])([O-:45])=[O:46].[Pd+2:82]>>[c:7]1([CH:36]2[CH2:37][CH2:38]2)[cH:8][c:9]([F:33])[c:10](-[n:13]2[n:14][c:15](-[c:22]3[cH:23][cH:24][n:25][n:26]3-[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[c:16](=[O:21])[c:17]([O:19][CH3:20])[cH:18]2)[cH:11][cH:12]1

Participants

12

Reactant 11

HCID 175Acetate2×HCID 769Bicarbonate IonHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 75806TricyclohexylphosphineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 2760897Cyclopropylboronic acidHCID 580722213-fluoro-4-[5-methoxy-4-oxo-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-1(4H)-yl]phenyl trifluoromethanesulfonate

Product 1

HCID 580721991-(4-Cyclopropyl-2-fluorophenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Sources & evidence

ORD record
ord-11d240c105404c24a9d6f16508d5b283
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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