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Chemical ID: 5984920
Chemical ID:
5984920
Name [?]:
[2-(2-chlorophenyl)-5-(2-fluorophenyl)-pyrazol-3-yl]-(2,6-dimethylmorpholin-4-yl)-methanone
SMILES [?]:
CC1CN(CC(O1)C)C(=O)c2cc(nn2c3ccccc3Cl)c4ccccc4F
InChi [?]:
InChI=1/C22H21ClFN3O2/c1-14-12-26(13-15(2)29-14)22(28)21-11-19(16-7-3-5-9-18(16)24)25-27(21)20-10-6-4-8-17(20)23/h3-11,14-15H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,25,19,26,18,24,20,27,17,12,3,5,2,6,23,21,28,13,16,11,9,22,29,14,4,15,10,7/E:(1,2)(12,13)(14,15)/rA:29cCCCNCCOCCOCCCNNCCCCCCClCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s13;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClFN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.49821 |
Area: | 593.021 |
Solvation: | -5.32732 |
Coulombic: | -35.88 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.872 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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