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Chemical ID: 5981919
Chemical ID:
5981919
Name [?]:
5-(3,4-dimethylphenyl)-N,N-diethyl-2-(4-fluorophenyl)-pyrazole-3-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1cc(nn1c2ccc(cc2)F)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C22H24FN3O/c1-5-25(6-2)22(27)21-14-20(17-8-7-15(3)16(4)13-17)24-26(21)19-11-9-18(23)10-12-19/h7-14H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,27,26,2,4,22,21,15,17,14,18,25,9,23,24,20,16,13,10,8,6,19,11,3,12,7/E:(1,2)(5,6)(9,10)(11,12)/rA:27nCCNCCCOCCCNNCCCCCCFCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0108 |
Area: | 569.979 |
Solvation: | -3.23865 |
Coulombic: | -27.9951 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.444 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.46 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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