Chemical ID: 7150891

Cc1cc(nn1CCC(=O)N2CCCC(C2)C)[N+](=O)[O-]
Chemical ID:
7150891
Name [?]:
3-(5-methyl-3-nitro-pyrazol-1-yl)-1-(3-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1cc(nn1CCC(=O)N2CCCC(C2)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H20N4O3/c1-10-4-3-6-15(9-10)13(18)5-7-16-11(2)8-12(14-16)17(19)20/h8,10H,3-7,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:17,1,13,14,8,12,7,3,16,15,2,4,9,5,11,6,18,10,19,20/E:(19,20)/CRV:17.5/rA:20cCCCCNNCCCONCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20N4O3
All Atoms:40
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:4.06636
Area:493.319
Solvation:-8.26662
Coulombic:-34.5798
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:1.56
LogP (Chemaxon):1.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue