5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

HCID 219858

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Basic information

CAS: 5346-56-5
Standard SMILES: Cc1nn(-c2ccccc2)c(N)c1C#N
InChIKey: VWOYPUVIGCTVSC-UHFFFAOYSA-N
Molecular formula: C11H10N4
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.09054634

Names & identifiers

Preferred name: 5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
IUPAC: 5-amino-3-methyl-1-phenylpyrazole-4-carbonitrile
English name: 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
Molecular formula: C11H10N4
Molecular weight: 198.22

Names & synonyms

5-amino-3-methyl-1-phenyl-1h-pyrazole-4-carbonitrileDTXSID60277312RefChem:532276DTXCID10228470670-612-65346-56-55-amino-4-cyano-3-methyl-1-phenyl-1h-pyrazole5-AMINO-3-METHYL-1-PHENYLPYRAZOLE-4-CARBONITRILEMFCD001282855-amino-4-cyano-3-methyl-1-phenylpyrazoleNSC16381H-Pyrazole-4-carbonitrile, 5-amino-3-methyl-1-phenyl-

Show more names

TIMTEC-BB SBB0055175-Amino-3-methyl-1-phenyl-1H-pyrazole-4-2,5-dinitro-3-(1H-pyrrol-2-yl)-2H-1,3-benzoxazole

5-amino-3-methyl-1-phenyl-pyrazole-4-carbonitrileSCHEMBL2546236VWOYPUVIGCTVSC-UHFFFAOYSA-NALBB-031042NSC-1638NSC221277SBB005517STL427173

Database identifiers

CAS: 5346-56-5
PubChem CID: 219858
DTXSID: DTXSID60277312
EC Number: 670-612-6
Nikkaji: J2.300.709F

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 67.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 263

Physicochemical properties

Melting point: 129 °C · 129 °C
Boiling point: 408.2 · 408.2±45.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -0.41 · -0.41±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H312-H332-H335-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (100%)；STOT SE 3 (66.7%)

Safety data

hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H302-H312-H332-H335-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312