5-Amino-4-cyanopyrazole

HCID 85515CAS 16617-46-2
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1cn[nH]c1N
InChIKey
FFNKBQRKZRMYCL-UHFFFAOYSA-N
Molecular formula
C4H4N4
Average molar mass
108.1 g/mol
Monoisotopic mass
108.04359613

Overview

structure in first source

Names & identifiers

Preferred name
5-Amino-4-cyanopyrazole
IUPAC
5-amino-1H-pyrazole-4-carbonitrile
English name
3-Amino-4-pyrazolecarbonitrile
Molecular formula
C4H4N4
Molecular weight
108.1

Names & synonyms

5-Amino-4-cyanopyrazoleRefChem:9299816617-46-25-amino-1H-pyrazole-4-carbonitrile3-Amino-4-pyrazolecarbonitrile3-Amino-1H-pyrazole-4-carbonitrile3-Amino-4-cyanopyrazole1204396-41-73-Aminopyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 3-amino-5-Aminopyrazole-4-carbonitrileMFCD00005237
Show more names
AKOS B016028BUTTPARK 29\04-77TIMTEC-BB SBB001871ART-CHEM-BB B016028Zaleplon Impurity 3
3-amino-4-cyano-1h-pyrazole4-cyano-5-aminopyrazolePyrazole-4-carbonitrile, 3-amino-Allopurinol Nitrile Impurity5-Amino-4-pyrazolecarbonitrileMFCD00067703NSC 449323-Aminopyrazole-4-nitrile

Database identifiers

CAS
16617-46-2
PubChem CID
85515
DTXSID
DTXSID9066091
UNII
OOB953S9X2
EC Number
240-665-6
Nikkaji
J25.251D、J25.252B

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
78.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
8

Physicochemical properties

Melting point
172 · 172-174 °C(lit.)
Boiling point
192.71 °C · 192.71°C (rough estimate)
Density
1.2722 · 1.2722 (rough estimate)
refractive index
1.738 · 1.7380 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (15.4%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (61.5%)

Safety data

F
10
PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
ridadr
3439
hs_code
29331990

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1H-Pyrazole-4-carbonitrile, 3-amino-: INACTIVE
Applications · 3 items

DescriptionThe molecular structure of 3-Amino-4-pyrazolecarbonitrile contains a cyano structure and an active amino unit. Its solubility in water is low, but its solubility in alcoholic organic solvents is high. As an intermediate in organic synthesis and medicinal chemistry, 3-Amino-4-pyrazolecarbonitrile can synthesize drug molecules. For example, it can be used to synthesize the drug molecule zaleplon.

UsesBuilding block used in the synthesis of a variety of heterocycles.

Uses3-Amino-4-pyrazolecarbonitrile has been a useful synthetic intermediate.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

29 records
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Linked notes

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