EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PUA774J9MP
EPA CompTox	DTXSID80198272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PUA774J9MP

EPA CompTox

DTXSID80198272


InChI Key	JBJASTVVFKIZBG-UHFFFAOYSA-N
Smiles	CC(C)Cn1nc(c2ccccc2)c(c3ccccc3)c1CC(O)=O
InChI	InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)

InChI Key

JBJASTVVFKIZBG-UHFFFAOYSA-N

Smiles

CC(C)Cn1nc(c2ccccc2)c(c3ccccc3)c1CC(O)=O

InChI

InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)

Property Name	Value
Molecular Formula	C21H22N2O2
Molecular Weight	334.17
AlogP	4.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.12
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H22N2O2

Molecular Weight

334.17

AlogP

4.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

55.12

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	50270-32-1
NORMAN SUSDAT
FDA SRS	PUA774J9MP

Resources

Reference

CAS NUMBER

50270-32-1

NORMAN SUSDAT

FDA SRS

PUA774J9MP

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-ISOBUTYL-3,4-DIPHENYLPYRAZOLE-5-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References