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Chemical ID: 7159885
Chemical ID:
7159885
Name [?]:
N-[1-(1-adamantyl)propyl]-1,3,5-trimethyl-pyrazole-4-carboxamide
SMILES [?]:
CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)c4c(nn(c4C)C)C
InChi [?]:
InChI=1/C20H31N3O/c1-5-17(21-19(24)18-12(2)22-23(4)13(18)3)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-17H,5-11H2,1-4H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,24,22,23,2,7,10,12,9,5,13,18,21,8,6,11,3,17,15,4,14,19,20,16/E:(6,7,8)(9,10,11)(14,15,16)/rA:24cCCCCCCCCCCCCCNCOCCNNCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;s3;s14;d15;s15;s17;d18;s19;d17s20;s21;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H31N3O |
All Atoms: | 55 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6721 |
Area: | 511.508 |
Solvation: | -2.11558 |
Coulombic: | -26.5263 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.8 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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