Chemical ID: 7159321

CCn1c(c(cn1)NC(=O)CCn2cc(cn2)[N+](=O)[O-])C(=O)N
Chemical ID:
7159321
Name [?]:
2-ethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILES [?]:
CCn1c(c(cn1)NC(=O)CCn2cc(cn2)[N+](=O)[O-])C(=O)N
InChi [?]:
InChI=1/C12H15N7O4/c1-2-18-11(12(13)21)9(6-15-18)16-10(20)3-4-17-7-8(5-14-17)19(22)23/h5-7H,2-4H2,1H3,(H2,13,21)(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,16,6,14,15,5,9,4,21,23,17,7,8,13,3,18,10,22,19,20/E:(22,23)/CRV:19.5/rA:23nCCNCCCNNCOCCNCCCNN+OO-CON/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N7O4
All Atoms:38
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:4.30418
Area:540.222
Solvation:-9.20136
Coulombic:-66.0847
Bond Count [?]
All:24
Single:17
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:321.292
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:0.24
LogP (Chemaxon):-0.78

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