2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[[3-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]AMINO]BENZOIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70868573

Structure

InChI Key TYTTWEGYXSNOBA-UHFFFAOYSA-N
Smiles O=C(O)C1=CC(=CC=C1N=NC2C(=O)N(N=C2C)C3=CC=C(N)C=C3)NC(=O)C4=CC=C(O)C(N=NC5C(=O)N(N=C5C)C6=CC=C(N)C=C6)=C4
InChI
InChI=1/C34H29N11O6/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H29N11O6
Molecular Weight 687.23
AlogP 5.64
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 256.94
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 67827-63-8
NORMAN SUSDAT
PubChem 166522
CONTENTS