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Chemical ID: 5981654
Chemical ID:
5981654
Name [?]:
2-(4-chlorophenyl)-5-(2-fluorophenyl)-N-sec-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)Cl)c3ccccc3F
InChi [?]:
InChI=1/C20H19ClFN3O/c1-3-13(2)23-20(26)19-12-18(16-6-4-5-7-17(16)22)24-25(19)15-10-8-14(21)9-11-15/h4-13H,3H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,4,2,22,23,21,24,15,17,14,18,9,3,16,13,20,25,10,8,6,19,26,5,11,12,7/E:(8,9)(10,11)/rA:26cCCCCNCOCCCNNCCCCCCClCCCCCCF/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClFN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6006 |
Area: | 580.404 |
Solvation: | -3.90952 |
Coulombic: | -32.6581 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.836 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.46 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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