EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RT2NK78FK7
EPA CompTox	DTXSID7064310

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RT2NK78FK7

EPA CompTox

DTXSID7064310


InChI Key	SPFXLCCBWAJCHQ-UHFFFAOYSA-N
Smiles	NC(=O)C1=NN(C(=O)C1)c1ccccc1
InChI	InChI=1S/C10H9N3O2/c11-10(15)8-6-9(14)13(12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)

InChI Key

SPFXLCCBWAJCHQ-UHFFFAOYSA-N

Smiles

NC(=O)C1=NN(C(=O)C1)c1ccccc1

InChI

InChI=1S/C10H9N3O2/c11-10(15)8-6-9(14)13(12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)

Property Name	Value
Molecular Formula	C10H9N3O2
Molecular Weight	203.07
AlogP	0.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	75.76
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H9N3O2

Molecular Weight

203.07

AlogP

0.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

75.76

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6401-98-5
NORMAN SUSDAT
FDA SRS	RT2NK78FK7
PubChem	80813
ChemSpider	72967.0

Resources

Reference

CAS NUMBER

6401-98-5

NORMAN SUSDAT

FDA SRS

RT2NK78FK7

PubChem

80813

ChemSpider

72967.0

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...

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

Last update: Monday, 3 November 2025

1H-PYRAZOLE-3-CARBOXAMIDE, 4,5-DIHYDRO-5-OXO-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References