EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00371505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00371505


InChI Key	XAUUHCLUKWEZCQ-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1N2C(=C(C=N2)C(=O)NN)C(F)(F)F)Cl
InChI	InChI=1S/C11H8ClF3N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)

InChI Key

XAUUHCLUKWEZCQ-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1N2C(=C(C=N2)C(=O)NN)C(F)(F)F)Cl

InChI

InChI=1S/C11H8ClF3N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)

Property Name	Value
Molecular Formula	C11H8Cl1F3N4O1
Molecular Weight	304.03
AlogP	2.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	76.43
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H8Cl1F3N4O1

Molecular Weight

304.03

AlogP

2.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

76.43

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	175137-34-5
NORMAN SUSDAT
PubChem	2736647
ChemSpider	600099.0

Resources

Reference

CAS NUMBER

175137-34-5

NORMAN SUSDAT

PubChem

2736647

ChemSpider

600099.0

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-(4-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References