Chemical ID: 7212665

CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2c(c(n(n2)C)C)Br)C#N)C
Chemical ID:
7212665
Name [?]:
4-bromo-N-[3-cyano-5-(diethylcarbamoyl)-4-methyl-2-thienyl]-1,5-dimethyl-pyrazole-3-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2c(c(n(n2)C)C)Br)C#N)C
InChi [?]:
InChI=1/C17H20BrN5O2S/c1-6-23(7-2)17(25)14-9(3)11(8-19)16(26-14)20-15(24)13-12(18)10(4)22(5)21-13/h6-7H2,1-5H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,5,26,22,21,2,4,24,9,18,10,17,16,8,14,11,6,23,25,13,20,19,3,15,7,12/E:(1,2)(6,7)/rA:26nCCNCCCOCCCCSNCOCCCNNCCBrCNC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d16s19;s19;s18;s17;s10;t24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20BrN5O2S
All Atoms:46
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.8368
Area:592.002
Solvation:-2.96326
Coulombic:-46.3807
Bond Count [?]
All:27
Single:20
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:438.343
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.06
LogP (Chemaxon):2.03

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Descriptor Annotations

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