Chemical ID: 7211631

Cc1c(c(n(n1)CCC(=O)N2CCCCC2C)C)[N+](=O)[O-]
Chemical ID:
7211631
Name [?]:
3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)N2CCCCC2C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H22N4O3/c1-10-6-4-5-8-16(10)13(19)7-9-17-12(3)14(18(20)21)11(2)15-17/h10H,4-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,18,14,13,15,8,12,7,16,2,4,9,3,6,11,5,19,10,20,21/E:(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;s4;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H22N4O3
All Atoms:43
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:5.48344
Area:498.534
Solvation:-6.97993
Coulombic:-32.9956
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:1.87
LogP (Chemaxon):0.95

Name Annotations

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Descriptor Annotations

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