5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile

C₁₂H₉N₅CAS 7152-40-1223.24 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₁₂H₉N₅
Molar mass: 223.24 g/mol
Exact mass: 223.0858 Da
Melting point: 166–167 °C
logP: 1.39Crippen estimate
Polar surface area: 91.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed88.6% of notifiers
H302 Harmful if swallowed11.4% of notifiers
H311 Toxic in contact with skin88.6% of notifiers
H315 Causes skin irritation13.6% of notifiers
H319 Causes serious eye irritation13.6% of notifiers
H331 Toxic if inhaled88.6% of notifiers
H335 May cause respiratory irritation13.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7152-40-1

SMILES

N#CCc1nn(-c2ccccc2)c(N)c1C#N

InChIKey

GUHSDYKJSKLWJF-UHFFFAOYSA-N

InChI

InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl-
Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl-
5-Amino-4-cyano-3-cyanomethyl-1-phenylpyrazole
NSC 22494

Work with 5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile5334-43-045 % similar 5-Amino-1-(p-tolyl)pyrazole-4-carbonitrile103646-82-833 % similar Benzyl cyanide140-29-433 % similar 5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile51516-70-233 % similar 3-Cyclopropyl-1-phenyl-1H-pyrazol-5-amine175137-45-833 % similar Phenylglycine nitrile2973-50-433 % similar 2-Cyanobenzeneacetonitrile3759-28-233 % similar 5-Amino-3-methyl-1-phenylpyrazole1131-18-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)4329-78-6

Elsewhere

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