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Chemical ID: 7215150
Chemical ID:
7215150
Name [?]:
[4-[(1-methylpyrazol-4-yl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(4-nitro-1H-pyrazol-3-yl)-methanone
SMILES [?]:
Cn1cc(cn1)C[NH+]2CCN(CC2)C(=O)c3c(c[nH]n3)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N7O3/c1-17-8-10(6-15-17)9-18-2-4-19(5-3-18)13(21)12-11(20(22)23)7-14-16-12/h6-8H,2-5,9H2,1H3,(H,14,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,9,13,10,12,5,18,3,7,4,17,16,14,19,6,20,2,8,11,21,15,22,23/E:(2,3)(4,5)(22,23)/CRV:20.5/rA:23nCNCCCNCN+CCNCCCOCCCNNN+OO-/rB:s1;s2;d3;s4;s2d5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d16s19;s17;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N7O3+ |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.3683 |
Area: | 502.63 |
Solvation: | -41.934 |
Coulombic: | -5.17152 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 320.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.2 |
LogP (Chemaxon): | -0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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