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Chemical ID: 7158227
Chemical ID:
7158227
Name [?]:
4-[3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propanoylamino]-1-ethyl-pyrazole-3-carboxamide
SMILES [?]:
CCn1cc(c(n1)C(=O)N)NC(=O)CCn2c(c(c(n2)C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C14H19N7O4/c1-4-19-7-10(12(18-19)14(15)23)16-11(22)5-6-20-9(3)13(21(24)25)8(2)17-20/h7H,4-6H2,1-3H3,(H2,15,23)(H,16,22)
InChi Info:
AuxInfo=1/1/N:1,21,25,2,14,15,4,19,17,5,12,6,18,8,10,11,20,7,3,16,22,13,9,23,24/E:(24,25)/CRV:21.5/rA:25nCCNCCCNCONNCOCCNCCCNCN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s5;s11;d12;s12;s14;s15;s16;d17;s18;s16d19;s19;s18;d22;s22;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19N7O4 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54205 |
Area: | 580.059 |
Solvation: | -7.95942 |
Coulombic: | -68.2064 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 349.345 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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