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Chemical ID: 7164511
Chemical ID:
7164511
Name [?]:
N-allyl-2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)NCC=C)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H16N4O3/c1-4-5-12-11(16)8(2)7-14-9(3)6-10(13-14)15(17)18/h4,6,8H,1,5,7H2,2-3H3,(H,12,16)
InChi Info:
AuxInfo=1/1/N:15,9,1,14,13,3,7,8,2,4,10,12,5,6,16,11,17,18/E:(17,18)/CRV:15.5/rA:18cCCCCNNCCCCONCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;d14;s4;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N4O3 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.58023 |
Area: | 467.47 |
Solvation: | -8.1065 |
Coulombic: | -41.0517 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 252.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.16 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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