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Chemical ID: 7159122
Chemical ID:
7159122
Name [?]:
1-(2,6-dimethyl-1-piperidyl)-3-(3-methyl-4-nitro-pyrazol-1-yl)-propan-1-one
SMILES [?]:
Cc1c(cn(n1)CCC(=O)N2C(CCCC2C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H22N4O3/c1-10-5-4-6-11(2)17(10)14(19)7-8-16-9-13(18(20)21)12(3)15-16/h9-11H,4-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,18,1,14,15,13,8,7,4,16,12,2,3,9,6,5,11,19,10,20,21/E:(1,2)(5,6)(10,11)(20,21)/CRV:18.5/rA:21cCCCCNNCCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;s12;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22N4O3 |
All Atoms: | 43 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.28614 |
Area: | 488.528 |
Solvation: | -6.92705 |
Coulombic: | -33.099 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.09 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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