Chemical ID: 3999160

Cc1ccc(cc1)n2cc(c(n2)c3ccccc3)C(=O)O
Chemical ID:
3999160
Name [?]:
3-phenyl-1-(p-tolyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)n2cc(c(n2)c3ccccc3)C(=O)O
InChi [?]:
InChI=1/C17H14N2O2/c1-12-7-9-14(10-8-12)19-11-15(17(20)21)16(18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,3,7,4,6,9,2,13,5,10,11,19,12,8,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:21nCCCCCCCNCCCNCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s10;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N2O2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.31765
Area:473.178
Solvation:-2.51181
Coulombic:-34.1682
Bond Count [?]
All:23
Single:14
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:278.305
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.99
LogP (Chemaxon):4.07

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