EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YA9FDN3EYB
EPA CompTox	DTXSID0059619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YA9FDN3EYB

EPA CompTox

DTXSID0059619


InChI Key	HKFAMUCGCCUZMC-UHFFFAOYSA-N
Smiles	CCc1c(cccc1)N1N=C(C)CC1=O
InChI	InChI=1S/C12H14N2O/c1-3-10-6-4-5-7-11(10)14-12(15)8-9(2)13-14/h4-7H,3,8H2,1-2H3

InChI Key

HKFAMUCGCCUZMC-UHFFFAOYSA-N

Smiles

CCc1c(cccc1)N1N=C(C)CC1=O

InChI

InChI=1S/C12H14N2O/c1-3-10-6-4-5-7-11(10)14-12(15)8-9(2)13-14/h4-7H,3,8H2,1-2H3

Property Name	Value
Molecular Formula	C12H14N2O1
Molecular Weight	202.11
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H14N2O1

Molecular Weight

202.11

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	131-65-7
NORMAN SUSDAT
FDA SRS	YA9FDN3EYB
PubChem	67232
ChemSpider	60567.0

Resources

Reference

CAS NUMBER

131-65-7

NORMAN SUSDAT

FDA SRS

YA9FDN3EYB

PubChem

67232

ChemSpider

60567.0

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

3H-PYRAZOL-3-ONE, 2-(2-ETHYLPHENYL)-2,4-DIHYDRO-5-METHYL-

Structure

Physicochemical Descriptors

Cross References