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Chemical ID: 5981399
Chemical ID:
5981399
Name [?]:
2-(4-chlorophenyl)-N-isopentyl-5-phenyl-pyrazole-3-carboxamide
SMILES [?]:
CC(C)CCNC(=O)c1cc(nn1c2ccc(cc2)Cl)c3ccccc3
InChi [?]:
InChI=1/C21H22ClN3O/c1-15(2)12-13-23-21(26)20-14-19(16-6-4-3-5-7-16)24-25(20)18-10-8-17(22)9-11-18/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,22,26,16,18,15,19,4,5,10,2,21,17,14,11,9,7,20,6,12,13,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCNCOCCCNNCCCCCCClCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7429 |
Area: | 611.949 |
Solvation: | -2.55584 |
Coulombic: | -30.7656 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.872 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.92 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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