1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-1H-pyrazole-4-carbonitrile;hydrochloride

2.1.2 InChI

InChI=1S/C4H4N4.ClH/c5-1-3-2-7-8-4(3)6;/h2H,(H3,6,7,8);1H

2.1.3 InChI Key

ZBBUUZBCGCQPBJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NNC(=C1C#N)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl4850505

2. 3-aminopyrazole-4-carbonitrile Hydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₄H₅ClN₄
Molecular Weight	144.56 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	144.0202739 g/mol
Monoisotopic Mass	144.0202739 g/mol
Topological Polar Surface Area	78.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	123
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

5-Amino-1H-Pyrazole-4-Carbonitrile;Hydrochloride