EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8BMK6PX3CW
EPA CompTox	DTXSID10200690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8BMK6PX3CW

EPA CompTox

DTXSID10200690


InChI Key	LNVWRBNPXCUYJI-UHFFFAOYSA-N
Smiles	Cc1c(N)c(C)n[nH]1
InChI	InChI=1S/C5H9N3/c1-3-5(6)4(2)8-7-3/h6H2,1-2H3,(H,7,8)

InChI Key

LNVWRBNPXCUYJI-UHFFFAOYSA-N

Smiles

Cc1c(N)c(C)n[nH]1

InChI

InChI=1S/C5H9N3/c1-3-5(6)4(2)8-7-3/h6H2,1-2H3,(H,7,8)

Property Name	Value
Molecular Formula	C5H9N3
Molecular Weight	111.08
AlogP	0.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	54.7
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H9N3

Molecular Weight

111.08

AlogP

0.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

54.7

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	5272-86-6
NORMAN SUSDAT
FDA SRS	8BMK6PX3CW
PubChem	78931
ChemSpider	71265.0

Resources

Reference

CAS NUMBER

5272-86-6

NORMAN SUSDAT

FDA SRS

8BMK6PX3CW

PubChem

78931

ChemSpider

71265.0

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

PYRAZOLE, 4-AMINO-3,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References