EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90914768

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90914768


InChI Key	KUACECLRQMFTQS-UHFFFAOYSA-N
Smiles	Cl.O=C(NCC(=O)NC=1C(=O)N(C=2C=CC=CC2)N(C1C)C)C=3C=NC=CC3
InChI	InChI=1/C19H19N5O3.ClH/c1-13-17(19(27)24(23(13)2)15-8-4-3-5-9-15)22-16(25)12-21-18(26)14-7-6-10-20-11-14;/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25);1H

InChI Key

KUACECLRQMFTQS-UHFFFAOYSA-N

Smiles

Cl.O=C(NCC(=O)NC=1C(=O)N(C=2C=CC=CC2)N(C1C)C)C=3C=NC=CC3

InChI

InChI=1/C19H19N5O3.ClH/c1-13-17(19(27)24(23(13)2)15-8-4-3-5-9-15)22-16(25)12-21-18(26)14-7-6-10-20-11-14;/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25);1H

Property Name	Value
Molecular Formula	C19H19N5O3
Molecular Weight	401.13
AlogP	2.89
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	105.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H19N5O3

Molecular Weight

401.13

AlogP

2.89

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

105.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	95873-63-5
NORMAN SUSDAT
PubChem	198678

Resources

Reference

CAS NUMBER

95873-63-5

NORMAN SUSDAT

PubChem

198678

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

N-[2-[(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)AMINO]-2-OXOETHYL]NICOTINAMIDE MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References