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Chemical ID: 5981920
Chemical ID:
5981920
Name [?]:
5-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-N-propyl-pyrazole-3-carboxamide
SMILES [?]:
CCCNC(=O)c1cc(nn1c2ccc(cc2)F)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C21H22FN3O/c1-4-11-23-21(26)20-13-19(16-6-5-14(2)15(3)12-16)24-25(20)18-9-7-17(22)8-10-18/h5-10,12-13H,4,11H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,21,20,14,16,13,17,3,24,8,22,23,19,15,12,9,7,5,18,4,10,11,6/E:(7,8)(9,10)/rA:26nCCCNCOCCCNNCCCCCCFCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s15;s9;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.172 |
Area: | 580.055 |
Solvation: | -3.32933 |
Coulombic: | -32.5729 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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