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Chemical ID: 5981679
Chemical ID:
5981679
Name [?]:
N-benzyl-2-(4-chlorophenyl)-N-(2-dimethylaminoethyl)-5-(2-fluorophenyl)-pyrazole-3-carboxamide
SMILES [?]:
CN(C)CCN(Cc1ccccc1)C(=O)c2cc(nn2c3ccc(cc3)Cl)c4ccccc4F
InChi [?]:
InChI=1/C27H26ClFN4O/c1-31(2)16-17-32(19-20-8-4-3-5-9-20)27(34)26-18-25(23-10-6-7-11-24(23)29)30-33(26)22-14-12-21(28)13-15-22/h3-15,18H,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,11,10,12,30,31,9,13,29,32,23,25,22,26,4,5,17,7,8,24,21,28,33,18,16,14,27,34,19,2,6,20,15/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:34nCNCCCNCCCCCCCCOCCCNNCCCCCCClCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s6;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;s18;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClFN4O |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3569 |
Area: | 675.038 |
Solvation: | -4.51907 |
Coulombic: | -34.4026 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 476.973 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.93 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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