EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0XI8D7H29Z
EPA CompTox	DTXSID60194494

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0XI8D7H29Z

EPA CompTox

DTXSID60194494


InChI Key	KMRVTZLKQPFHFS-UHFFFAOYSA-N
Smiles	Nc1c(cn[nH]1)C(=O)[O-]
InChI	InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)

InChI Key

KMRVTZLKQPFHFS-UHFFFAOYSA-N

Smiles

Nc1c(cn[nH]1)C(=O)[O-]

InChI

InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)

Property Name	Value
Molecular Formula	C4H5N3O2
Molecular Weight	127.04
AlogP	-0.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	92.73
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H5N3O2

Molecular Weight

127.04

AlogP

-0.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

92.73

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	41680-34-6
NORMAN SUSDAT
FDA SRS	0XI8D7H29Z
PubChem	96774
ChemSpider	12977.0

Resources

Reference

CAS NUMBER

41680-34-6

NORMAN SUSDAT

FDA SRS

0XI8D7H29Z

PubChem

96774

ChemSpider

12977.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-AMINOPYRAZOLE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References