5-Amino-1-methyl-1H-pyrazole-4-carbonitrile

HCID 219740

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Basic information

CAS: 5334-41-8
Standard SMILES: Cn1ncc(C#N)c1N
InChIKey: MZFBWODPTSTYAI-UHFFFAOYSA-N
Molecular formula: C5H6N4
Average molar mass: 122.13 g/mol
Monoisotopic mass: 122.05924621

Names & identifiers

Preferred name: 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile
IUPAC: 5-amino-1-methylpyrazole-4-carbonitrile
English name: 1-Methyl-4-cyano-5-amino-1,2-pyrazole
Molecular formula: C5H6N4
Molecular weight: 122.13

Names & synonyms

5-amino-1-methyl-1H-pyrazole-4-carbonitrile5334-41-81H-pyrazole-4-carbonitrile, 5-amino-1-methyl-DTXSID90277269RefChem:101911DTXCID80228427610-989-6InChI=1/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1HMZFBWODPTSTYAI-UHFFFAOYSA-N5-AMINO-1-METHYLPYRAZOLE-4-CARBONITRILE5-Amino-4-cyano-1-methylpyrazoleMFCD00114569

Show more names

NSC 1412NSC 1020222-pyrazoleAKOS B020561BUTTPARK 52\04-84TIMTEC-BB SBB007110ART-CHEM-BB B0205611-Methyl-4-cyano-5-amino-1

5-amino-1-methyl-pyrazole-4-carbonitrile5-Amino-4-cyano-1-methyl-1H-pyrazole3-imino-2-methyl-2,3-dihydro-1H-pyrazole-4-carbonitrile1955506-04-3NSC-1412238729ZR6RNSC-1020221-Methyl-4-cyano-5-amino-1,2-pyrazole

Database identifiers

CAS: 5334-41-8
PubChem CID: 219740
DTXSID: DTXSID90277269
ChEMBL: CHEMBL4542449
UNII: 238729ZR6R
EC Number: 610-989-6
Nikkaji: J452.162E

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 67.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 221 · 221-223°C
Boiling point: 342.4 · 342.4±27.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: DMSO, Methanol
form: Solid
pka: 0.5 · 0.50±0.10(Predicted)
color: Off-White to Pale Beige
InChI: InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3
InChIKey: MZFBWODPTSTYAI-UHFFFAOYSA-N
SMILES: N1(C)C(N)=C(C#N)C=N1
CAS DataBase Reference: 5334 · 5334-41-8(CAS DataBase Reference)
FDA UNII: 238729 ZR6R · 238729ZR6R
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.