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Chemical ID: 5986967
Chemical ID:
5986967
Name [?]:
5-(3-methoxyphenyl)-2-(m-tolyl)-N-[2-(1-piperidyl)ethyl]pyrazole-3-carboxamide
SMILES [?]:
Cc1cccc(c1)n2c(cc(n2)c3cccc(c3)OC)C(=O)NCCN4CCCCC4
InChi [?]:
InChI=1/C25H30N4O2/c1-19-8-6-10-21(16-19)29-24(25(30)26-12-15-28-13-4-3-5-14-28)18-23(27-29)20-9-7-11-22(17-20)31-2/h6-11,16-18H,3-5,12-15H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,20,29,28,30,4,15,3,14,5,16,24,27,31,25,7,18,10,2,13,6,17,11,9,21,23,12,26,8,22,19/E:(4,5)(13,14)/rA:31nCCCCCCCNCCCNCCCCCCOCCONCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s9;d21;s21;s23;s24;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2135 |
Area: | 677.444 |
Solvation: | -4.72262 |
Coulombic: | -40.4185 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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