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Chemical ID: 7160122
Chemical ID:
7160122
Name [?]:
N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)NCCCn2c(c(c(n2)C)Br)C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H23BrN6O3/c1-10-15(17)12(3)21(19-10)8-5-7-18-14(24)6-9-22-13(4)16(23(25)26)11(2)20-22/h5-9H2,1-4H3,(H,18,24)
InChi Info:
AuxInfo=1/1/N:20,1,22,23,13,8,12,14,7,18,2,16,4,9,17,3,21,11,19,6,15,5,24,10,25,26/E:(25,26)/CRV:23.5/rA:26nCCCCNNCCCONCCCNCCCNCBrCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;s15d18;s18;s17;s16;s4;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23BrN6O3 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.72974 |
Area: | 638.949 |
Solvation: | -8.24397 |
Coulombic: | -40.754 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.24 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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