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Chemical ID: 5982625
Chemical ID:
5982625
Name [?]:
N-benzhydryl-5-(3-methoxyphenyl)-2-(4-methoxyphenyl)-pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(cc1)n2c(cc(n2)c3cccc(c3)OC)C(=O)NC(c4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C31H27N3O3/c1-36-26-18-16-25(17-19-26)34-29(21-28(33-34)24-14-9-15-27(20-24)37-2)31(35)32-30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-21,30H,1-2H3,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,21,29,35,28,30,34,36,16,27,31,33,37,15,17,5,7,4,8,19,11,26,32,14,6,3,18,12,10,25,22,24,13,9,23,2,20/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(22,23)/rA:37nCOCCCCCCNCCCNCCCCCCOCCONCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s10;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s25;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H27N3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6953 |
Area: | 754.257 |
Solvation: | -6.16111 |
Coulombic: | -45.513 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 489.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.55 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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