EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N5AU42G4VH
EPA CompTox	DTXSID7069576

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N5AU42G4VH

EPA CompTox

DTXSID7069576


InChI Key	WQUNBEPKWJLYJD-UHFFFAOYSA-N
Smiles	Cc1nn(c(N)c1)c1ccc(C)cc1
InChI	InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3

InChI Key

WQUNBEPKWJLYJD-UHFFFAOYSA-N

Smiles

Cc1nn(c(N)c1)c1ccc(C)cc1

InChI

InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3

Property Name	Value
Molecular Formula	C11H13N3
Molecular Weight	187.11
AlogP	2.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.84
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N3

Molecular Weight

187.11

AlogP

2.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.84

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	62535-60-8
NORMAN SUSDAT
FDA SRS	N5AU42G4VH
PubChem	112855
ChemSpider	101147.0

Resources

Reference

CAS NUMBER

62535-60-8

NORMAN SUSDAT

FDA SRS

N5AU42G4VH

PubChem

112855

ChemSpider

101147.0

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...

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Last update: Monday, 3 November 2025

1H-PYRAZOL-5-AMINE, 3-METHYL-1-(4-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References