Chemical ID: 3986967

CCc1c(c(nn1c2ccc(c(c2)C)C)c3cccc(c3)C#N)C(=O)O
Chemical ID:
3986967
Name [?]:
3-(3-cyanophenyl)-1-(3,4-dimethylphenyl)-5-ethyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(c(c2)C)C)c3cccc(c3)C#N)C(=O)O
InChi [?]:
InChI=1/C21H19N3O2/c1-4-18-19(21(25)26)20(16-7-5-6-15(11-16)12-22)23-24(18)17-9-8-13(2)14(3)10-17/h5-11H,4H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,15,14,2,18,19,17,10,9,13,21,22,11,12,20,16,8,3,4,5,24,23,6,7,25,26/E:(25,26)/rA:26nCCCCCNNCCCCCCCCCCCCCCCNCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s5;s16;d17;s18;d19;d16s20;s20;t22;s4;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N3O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.5033
Area:570.544
Solvation:-2.76033
Coulombic:-37.0394
Bond Count [?]
All:28
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:345.395
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.64
LogP (Chemaxon):4.73

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue