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Chemical ID: 5984931
Chemical ID:
5984931
Name [?]:
2-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-N-isopropyl-pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3F)C(=O)NC(C)C
InChi [?]:
InChI=1/C21H22FN3O/c1-13(2)23-21(26)20-12-18(16-7-5-6-8-17(16)22)24-25(20)19-10-9-14(3)11-15(19)4/h5-13H,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:25,26,1,8,16,17,15,18,3,4,7,11,24,2,6,14,19,12,5,10,21,20,23,13,9,22/E:(1,2)/rA:26nCCCCCCCCNCCCNCCCCCCFCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s10;d21;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2308 |
Area: | 543.933 |
Solvation: | -3.36756 |
Coulombic: | -32.7104 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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