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Chemical ID: 5987380
Chemical ID:
5987380
Name [?]:
5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-N-isobutyl-pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)n2c(cc(n2)c3ccccc3Cl)C(=O)NCC(C)C)C
InChi [?]:
InChI=1/C22H24ClN3O/c1-14(2)13-24-22(27)21-12-19(17-7-5-6-8-18(17)23)25-26(21)20-11-15(3)9-10-16(20)4/h5-12,14H,13H2,1-4H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:25,26,1,27,15,16,14,17,3,4,7,10,23,24,2,5,13,18,11,6,9,20,19,22,12,8,21/E:(1,2)/rA:27nCCCCCCCNCCCNCCCCCCClCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s9;d20;s20;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9668 |
Area: | 598.067 |
Solvation: | -2.98488 |
Coulombic: | -29.6103 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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