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Chemical ID: 4638111
Chemical ID:
4638111
Name [?]:
2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-isopropyl-acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NC(C)C)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C9H13BrN4O3/c1-5(2)11-7(15)4-13-6(3)8(10)9(12-13)14(16)17/h5H,4H2,1-3H3,(H,11,15)
InChi Info:
AuxInfo=1/1/N:12,13,1,7,11,2,8,3,4,17,10,5,6,14,9,15,16/E:(1,2)(16,17)/CRV:14.5/rA:17nCCCCNNCCONCCCN+OO-Br/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s11;s4;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13BrN4O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.03248 |
Area: | 440.854 |
Solvation: | -7.98887 |
Coulombic: | -39.9062 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.129 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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