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Chemical ID: 5986046
Chemical ID:
5986046
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-N-sec-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)F)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C22H24FN3O3/c1-5-14(2)24-22(27)20-13-19(18-11-10-17(28-3)12-21(18)29-4)25-26(20)16-8-6-15(23)7-9-16/h6-14H,5H2,1-4H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,4,29,27,2,15,17,14,18,22,21,24,9,3,16,13,23,20,10,8,25,6,19,5,11,12,7,28,26/E:(6,7)(8,9)/rA:29cCCCCNCOCCCNNCCCCCCFCCCCCCOCOC/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;d21;s22;d23;d20s24;s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.0823 |
Area: | 620.495 |
Solvation: | -6.43008 |
Coulombic: | -44.9299 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 397.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.67 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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