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Chemical ID: 5987087
Chemical ID:
5987087
Name [?]:
N-butyl-5-(2-chlorophenyl)-2-phenyl-pyrazole-3-carboxamide
SMILES [?]:
CCCCNC(=O)c1cc(nn1c2ccccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C20H20ClN3O/c1-2-3-13-22-20(25)19-14-18(16-11-7-8-12-17(16)21)23-24(19)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,16,15,17,21,22,14,18,20,23,4,9,13,19,24,10,8,6,25,5,11,12,7/E:(5,6)(9,10)/rA:25nCCCCNCOCCCNNCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3963 |
Area: | 573.205 |
Solvation: | -2.9338 |
Coulombic: | -30.084 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.845 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.41 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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