Chemical ID: 5982013

CC1CN(CC(O1)C)C(=O)c2cc(nn2c3ccccc3)c4ccc(cc4)F
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

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Descriptor Annotations

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