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Chemical ID: 5982013
Chemical ID:
5982013
Name [?]:
(2,6-dimethylmorpholin-4-yl)-[5-(4-fluorophenyl)-2-phenyl-pyrazol-3-yl]-methanone
SMILES [?]:
CC1CN(CC(O1)C)C(=O)c2cc(nn2c3ccccc3)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H22FN3O2/c1-15-13-25(14-16(2)28-15)22(27)21-12-20(17-8-10-18(23)11-9-17)24-26(21)19-6-4-3-5-7-19/h3-12,15-16H,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,19,18,20,17,21,23,27,24,26,12,3,5,2,6,22,25,16,13,11,9,28,14,4,15,10,7/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:28cCCCNCCOCCOCCCNNCCCCCCCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s13;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.65837 |
Area: | 579.675 |
Solvation: | -4.83352 |
Coulombic: | -36.0306 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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