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Chemical ID: 5987077
Chemical ID:
5987077
Name [?]:
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(1-methylpyrrol-2-yl)-2-phenyl-pyrazol-3-yl]-methanone
SMILES [?]:
Cn1cccc1c2cc(n(n2)c3ccccc3)C(=O)N4CCN(CC4)c5ccc(cc5)OC
InChi [?]:
InChI=1/C26H27N5O2/c1-28-14-6-9-24(28)23-19-25(31(27-23)21-7-4-3-5-8-21)26(32)30-17-15-29(16-18-30)20-10-12-22(33-2)13-11-20/h3-14,19H,15-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,15,14,16,4,13,17,5,27,31,28,30,3,22,24,21,25,8,26,12,29,7,6,9,18,11,2,23,20,10,19,32/E:(4,5)(7,8)(10,11)(12,13)(15,16)(17,18)/rA:33nCNCCCCCCCNNCCCCCCCONCCNCCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s9;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N5O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0268 |
Area: | 648.487 |
Solvation: | -5.18535 |
Coulombic: | -42.924 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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