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Chemical ID: 7159984
Chemical ID:
7159984
Name [?]:
2-ethyl-4-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILES [?]:
CCn1c(c(cn1)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C(=O)N
InChi [?]:
InChI=1/C13H17N7O4/c1-3-18-12(13(14)22)9(6-15-18)17-11(21)4-5-19-8(2)10(7-16-19)20(23)24/h6-7H,3-5H2,1-2H3,(H2,14,22)(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,21,2,11,12,6,16,14,5,15,9,4,22,24,7,17,8,3,13,18,10,23,19,20/E:(23,24)/CRV:20.5/rA:24nCCNCCCNNCOCCNCCCNN+OO-CCON/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s14;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N7O4 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.03773 |
Area: | 552.222 |
Solvation: | -8.76782 |
Coulombic: | -66.6103 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 335.319 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.48 |
LogP (Chemaxon): | -0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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