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Chemical ID: 7156632
Chemical ID:
7156632
Name [?]:
1-(2,6-dimethyl-1-piperidyl)-3-(4-nitropyrazol-1-yl)-propan-1-one
SMILES [?]:
CC1CCCC(N1C(=O)CCn2cc(cn2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C13H20N4O3/c1-10-4-3-5-11(2)16(10)13(18)6-7-15-9-12(8-14-15)17(19)20/h8-11H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,4,3,5,10,11,15,13,2,6,14,8,16,12,7,17,9,18,19/E:(1,2)(4,5)(10,11)(19,20)/CRV:17.5/rA:20cCCCCCCNCOCCNCCCNN+OO-C/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;s11;s12;d13;s14;s12d15;s14;d17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N4O3 |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.33685 |
Area: | 470.485 |
Solvation: | -7.42526 |
Coulombic: | -32.2733 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.95 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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