Chemical ID: 7160122

Cc1c(c(n(n1)CCC(=O)NCCCn2c(c(c(n2)C)Br)C)C)[N+](=O)[O-]
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

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