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Chemical ID: 5882140
Chemical ID:
5882140
Name [?]:
3-fluoro-N-propyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C26H31FN4O2/c1-6-14-30(25(33)19-8-7-9-20(27)15-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-12-10-18(2)11-13-21/h7-13,15-16H,6,14,17H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,29,28,30,16,18,15,19,3,32,10,5,17,27,31,14,11,9,6,25,21,33,8,12,4,13,7,26/E:(3,4,5)(10,11)(12,13)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31FN4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7376 |
Area: | 696.867 |
Solvation: | -4.68402 |
Coulombic: | -47.8526 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.21 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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