Chemical ID: 7163889

Cc1cc(nn1CC(C)C(=O)N2CCCC2)[N+](=O)[O-]
Chemical ID:
7163889
Name [?]:
2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)N2CCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H18N4O3/c1-9(12(17)14-5-3-4-6-14)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:9,1,14,15,13,16,3,7,8,2,4,10,5,12,6,17,11,18,19/E:(3,4)(5,6)(18,19)/CRV:16.5/rA:19cCCCCNNCCCCONCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;s14;s12s15;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N4O3
All Atoms:37
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:3.35692
Area:462.42
Solvation:-8.20358
Coulombic:-34.6894
Bond Count [?]
All:20
Single:16
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:266.296
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.2
LogP (Chemaxon):1.23

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Descriptor Annotations

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