Chemical ID: 7160037

CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2c(c(nn2C)C)[N+](=O)[O-])C#N)C
Chemical ID:
7160037
Name [?]:
N-[3-cyano-5-(diethylcarbamoyl)-4-methyl-2-thienyl]-2,5-dimethyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2c(c(nn2C)C)[N+](=O)[O-])C#N)C
InChi [?]:
InChI=1/C17H20N6O4S/c1-6-22(7-2)17(25)14-9(3)11(8-18)16(28-14)19-15(24)13-12(23(26)27)10(4)20-21(13)5/h6-7H2,1-5H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,5,28,22,21,2,4,26,9,18,10,17,16,8,14,11,6,27,13,19,20,3,23,15,7,24,25,12/E:(1,2)(6,7)(26,27)/CRV:23.5/rA:28nCCNCCCOCCCCSNCOCCCNNCCN+OO-CNC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s20;s18;s17;d23;s23;s10;t26;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N6O4S
All Atoms:48
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:6.74102
Area:613.759
Solvation:-8.60295
Coulombic:-57.527
Bond Count [?]
All:29
Single:21
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:404.445
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.44
LogP (Chemaxon):0.72

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Descriptor Annotations

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