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Chemical ID: 3940105
Chemical ID:
3940105
Name [?]:
N-[1-(4-ethoxyphenyl)ethyl]-2-methyl-5-tert-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCOc1ccc(cc1)C(C)NC(=O)c2cc(nn2C)C(C)(C)C
InChi [?]:
InChI=1/C19H27N3O2/c1-7-24-15-10-8-14(9-11-15)13(2)20-18(23)16-12-17(19(3,4)5)21-22(16)6/h8-13H,7H2,1-6H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,11,22,23,24,20,2,6,8,5,9,16,10,7,4,15,17,13,21,12,18,19,14,3/E:(3,4,5)(8,9)(10,11)/rA:24cCCOCCCCCCCCNCOCCCNNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s10;s12;d13;s13;d15;s16;d17;s15s18;s19;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5841 |
Area: | 572.848 |
Solvation: | -3.73711 |
Coulombic: | -35.1643 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 329.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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