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Chemical ID: 4636307
Chemical ID:
4636307
Name [?]:
1-[3-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone
SMILES [?]:
CC(=O)N1C(CC(=N1)c2ccc(cc2)Br)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H19BrN2O3/c1-12(23)22-17(14-6-9-18(24-2)19(10-14)25-3)11-16(21-22)13-4-7-15(20)8-5-13/h4-10,17H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,23,10,14,17,11,13,18,21,6,2,9,16,12,7,5,19,20,15,8,4,3,24,22/E:(4,5)(7,8)/rA:25cCCONCCCNCCCCCCBrCCCCCCOCOC/rB:s1;d2;s2;s4;s5;s6;s4d7;s7;s9;d10;s11;d12;d9s13;s12;s5;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.22036 |
Area: | 563.796 |
Solvation: | -5.87454 |
Coulombic: | -28.9993 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.11 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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