EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00198274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00198274


InChI Key	JKISWSOCTWDLSE-UHFFFAOYSA-N
Smiles	N#CCc1c(c(nn1c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C23H17N3/c24-17-16-21-22(18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)25-26(21)20-14-8-3-9-15-20/h1-15H,16H2

InChI Key

JKISWSOCTWDLSE-UHFFFAOYSA-N

Smiles

N#CCc1c(c(nn1c1ccccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C23H17N3/c24-17-16-21-22(18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)25-26(21)20-14-8-3-9-15-20/h1-15H,16H2

Property Name	Value
Molecular Formula	C23H17N3
Molecular Weight	335.14
AlogP	5.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	41.61
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H17N3

Molecular Weight

335.14

AlogP

5.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

41.61

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	50270-55-8
NORMAN SUSDAT
PubChem	3016508
ChemSpider	2284443.0

Resources

Reference

CAS NUMBER

50270-55-8

NORMAN SUSDAT

PubChem

3016508

ChemSpider

2284443.0

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...

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Last update: Monday, 3 November 2025

1,3,4-TRIPHENYL-1H-PYRAZOLE-5-ACETONITRILE

Structure

Physicochemical Descriptors

Cross References