Chemical ID: 7169382

Cc1c(c(n(n1)CCCNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C)Br
Chemical ID:
7169382
Name [?]:
N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(c(n(n1)CCCNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C)Br
InChi [?]:
InChI=1/C15H21BrN6O3/c1-10-15(16)12(3)21(19-10)7-4-6-17-14(23)5-8-20-11(2)13(9-18-20)22(24)25/h9H,4-8H2,1-3H3,(H,17,23)
InChi Info:
AuxInfo=1/1/N:1,23,24,8,13,9,7,14,18,2,16,4,17,11,3,25,10,19,6,15,5,20,12,21,22/E:(24,25)/CRV:22.5/rA:25nCCCCNNCCCNCOCCNCCCNN+OO-CCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s17;d20;s20;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21BrN6O3
All Atoms:46
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.00597
Area:613.195
Solvation:-8.3239
Coulombic:-40.2727
Bond Count [?]
All:26
Single:20
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:413.27
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.1
LogP (Chemaxon):0.57

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