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Chemical ID: 5986109
Chemical ID:
5986109
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C26H21F4N3O3/c1-35-20-10-11-21(24(13-20)36-2)22-14-23(33(32-22)19-8-6-18(27)7-9-19)25(34)31-15-16-4-3-5-17(12-16)26(28,29)30/h3-14H,15H2,1-2H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,10,29,28,30,18,20,17,21,4,5,32,8,12,26,27,31,19,16,3,6,11,13,7,23,33,22,34,35,36,25,15,14,24,2,9/E:(6,7)(8,9)(28,29,30)/rA:36nCOCCCCCCOCCCCNNCCCCCCFCONCCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21F4N3O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1999 |
Area: | 710.13 |
Solvation: | -7.55332 |
Coulombic: | -64.2917 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.06 |
LogP (Chemaxon): | 5.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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