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Chemical ID: 7159321
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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