Chemical ID: 7158152

Cc1c(cn(n1)CCC(=O)N2CCCCC2C)[N+](=O)[O-]
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

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Descriptor Annotations

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