EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TA5PP5LH2V
EPA CompTox	DTXSID5073406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TA5PP5LH2V

EPA CompTox

DTXSID5073406


InChI Key	AYJIUOZKKTUKKD-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(N)n(nc1)c1ccccc1
InChI	InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3

InChI Key

AYJIUOZKKTUKKD-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(N)n(nc1)c1ccccc1

InChI

InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3

Property Name	Value
Molecular Formula	C12H13N3O2
Molecular Weight	231.1
AlogP	1.63
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	70.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H13N3O2

Molecular Weight

231.1

AlogP

1.63

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

70.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	16078-71-0
NORMAN SUSDAT
FDA SRS	TA5PP5LH2V
PubChem	85270
ChemSpider	76766.0

Resources

Reference

CAS NUMBER

16078-71-0

NORMAN SUSDAT

FDA SRS

TA5PP5LH2V

PubChem

85270

ChemSpider

76766.0

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-4-CARBOXYLIC ACID, 5-AMINO-1-PHENYL-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References