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Chemical ID: 7158152
Chemical ID:
7158152
Name [?]:
3-(3-methyl-4-nitro-pyrazol-1-yl)-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(cn(n1)CCC(=O)N2CCCCC2C)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H20N4O3/c1-10-5-3-4-7-16(10)13(18)6-8-15-9-12(17(19)20)11(2)14-15/h9-10H,3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:17,1,14,13,15,8,12,7,4,16,2,3,9,6,5,11,18,10,19,20/E:(19,20)/CRV:17.5/rA:20cCCCCNNCCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N4O3 |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.00371 |
Area: | 476.906 |
Solvation: | -6.91894 |
Coulombic: | -32.8623 |
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: | 1.63 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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