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Chemical ID: 7159379
Chemical ID:
7159379
Name [?]:
3-(5-methyl-4-nitro-pyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
Cc1c(cnn1CCC(=O)NCC2CCCO2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H18N4O4/c1-9-11(16(18)19)8-14-15(9)5-4-12(17)13-7-10-3-2-6-20-10/h8,10H,2-7H2,1H3,(H,13,17)
InChi Info:
AuxInfo=1/1/N:1,15,14,8,7,16,12,4,2,13,3,9,11,5,6,18,10,19,20,17/E:(18,19)/CRV:16.5/rA:20cCCCCNNCCCONCCCCCON+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s13s16;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O4 |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.78203 |
Area: | 495.416 |
Solvation: | -8.60336 |
Coulombic: | -44.5201 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 282.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.61 |
LogP (Chemaxon): | -0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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