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Chemical ID: 7159732
Chemical ID:
7159732
Name [?]:
3-(3-methyl-4-nitro-pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILES [?]:
Cc1c(cn(n1)CCC(=O)NCCCN2CCCC2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H21N5O4/c1-11-12(19(22)23)10-18(16-11)9-5-13(20)15-6-3-8-17-7-2-4-14(17)21/h10H,2-9H2,1H3,(H,15,20)
InChi Info:
AuxInfo=1/1/N:1,17,13,18,8,12,16,14,7,4,2,3,9,19,11,6,15,5,21,10,20,22,23/E:(22,23)/CRV:19.5/rA:23nCCCCNNCCCONCCCNCCCCON+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s15s18;d19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21N5O4 |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.47886 |
Area: | 566.06 |
Solvation: | -8.67265 |
Coulombic: | -51.7064 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 323.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.14 |
LogP (Chemaxon): | -0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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