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Chemical ID: 5982596
Chemical ID:
5982596
Name [?]:
(2,6-dimethylmorpholin-4-yl)-[2-(4-fluorophenyl)-5-(3-methoxyphenyl)-pyrazol-3-yl]-methanone
SMILES [?]:
CC1CN(CC(O1)C)C(=O)c2cc(nn2c3ccc(cc3)F)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H24FN3O3/c1-15-13-26(14-16(2)30-15)23(28)22-12-21(17-5-4-6-20(11-17)29-3)25-27(22)19-9-7-18(24)8-10-19/h4-12,15-16H,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,30,25,24,26,18,20,17,21,28,12,3,5,2,6,23,19,16,27,13,11,9,22,14,4,15,10,29,7/E:(1,2)(7,8)(9,10)(13,14)(15,16)/rA:30cCCCNCCOCCOCCCNNCCCCCCFCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s13;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24FN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.43312 |
Area: | 617.436 |
Solvation: | -6.00279 |
Coulombic: | -42.2226 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.18 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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