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Chemical ID: 7157696
Chemical ID:
7157696
Name [?]:
3-(3-methyl-4-nitro-pyrazol-1-yl)-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
Cc1c(cn(n1)CCC(=O)N2CCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H16N4O3/c1-9-10(15(17)18)8-14(12-9)7-4-11(16)13-5-2-3-6-13/h8H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,8,12,15,7,4,2,3,9,6,11,5,16,10,17,18/E:(2,3)(5,6)(17,18)/CRV:15.5/rA:18nCCCCNNCCCONCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s11s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N4O3 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.07074 |
Area: | 449.001 |
Solvation: | -7.15427 |
Coulombic: | -32.3946 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 252.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.81 |
LogP (Chemaxon): | 0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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