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Chemical ID: 7159410
Chemical ID:
7159410
Name [?]:
3-(3-methyl-4-nitro-pyrazol-1-yl)-N-(1-tetrahydrofuran-2-ylethyl)propanamide
SMILES [?]:
Cc1c(cn(n1)CCC(=O)NC(C)C2CCCO2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H20N4O4/c1-9-11(17(19)20)8-16(15-9)6-5-13(18)14-10(2)12-4-3-7-21-12/h8,10,12H,3-7H2,1-2H3,(H,14,18)
InChi Info:
AuxInfo=1/1/N:1,13,16,15,8,7,17,4,2,12,3,14,9,11,6,5,19,10,20,21,18/E:(19,20)/CRV:17.5/rA:21cCCCCNNCCCONCCCCCCON+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s12;s14;s15;s16;s14s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N4O4 |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.51949 |
Area: | 510.853 |
Solvation: | -8.25183 |
Coulombic: | -45.2435 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 296.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.98 |
LogP (Chemaxon): | 0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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