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Chemical ID: 5985118
Chemical ID:
5985118
Name [?]:
5-(3,4-dimethylphenyl)-N-(2-morpholinoethyl)-2-(m-tolyl)pyrazole-3-carboxamide
SMILES [?]:
Cc1cccc(c1)n2c(cc(n2)c3ccc(c(c3)C)C)C(=O)NCCN4CCOCC4
InChi [?]:
InChI=1/C25H30N4O2/c1-18-5-4-6-22(15-18)29-24(25(30)26-9-10-28-11-13-31-14-12-28)17-23(27-29)21-8-7-19(2)20(3)16-21/h4-8,15-17H,9-14H2,1-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,20,19,4,3,5,15,14,24,25,27,31,28,30,7,18,10,2,16,17,13,6,11,9,21,23,12,26,8,22,29/E:(11,12)(13,14)/rA:31nCCCCCCCNCCCNCCCCCCCCCONCCNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s17;s16;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: | 12.3032 |
Area: | 677.471 |
Solvation: | -4.63363 |
Coulombic: | -41.4526 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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