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Chemical ID: 5991653
Chemical ID:
5991653
Name [?]:
N-benzyl-2-(4-fluorophenyl)-5-(5-methyl-2-furyl)-N-phenethyl-pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N(CCc4ccccc4)Cc5ccccc5
InChi [?]:
InChI=1/C30H26FN3O2/c1-22-12-17-29(36-22)27-20-28(34(32-27)26-15-13-25(31)14-16-26)30(35)33(21-24-10-6-3-7-11-24)19-18-23-8-4-2-5-9-23/h2-17,20H,18-19,21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,34,26,28,33,35,25,29,32,36,3,14,16,13,17,4,23,22,8,30,2,24,31,15,12,7,9,5,19,18,11,21,10,20,6/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:36nCCCCCOCCCNNCCCCCCFCONCCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s21;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H26FN3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8763 |
Area: | 722.138 |
Solvation: | -4.1772 |
Coulombic: | -38.0525 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.26 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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