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Chemical ID: 5981371
Chemical ID:
5981371
Name [?]:
2-(4-chlorophenyl)-N-cyclohexyl-5-phenyl-pyrazole-3-carboxamide
SMILES [?]:
c1ccc(cc1)c2cc(n(n2)c3ccc(cc3)Cl)C(=O)NC4CCCCC4
InChi [?]:
InChI=1/C22H22ClN3O/c23-17-11-13-19(14-12-17)26-21(22(27)24-18-9-5-2-6-10-18)15-20(25-26)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,25,2,6,24,26,3,5,23,27,14,16,13,17,8,4,15,22,12,7,9,19,18,21,11,10,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCCNNCCCCCCClCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5655 |
Area: | 603.388 |
Solvation: | -2.51917 |
Coulombic: | -30.6475 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.882 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.89 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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