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

C₆H₅N₅CAS 54711-21-6147.14 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₆H₅N₅
Molar mass: 147.14 g/mol
Exact mass: 147.0545 Da
Melting point: 197–198 °C
logP: -0.24Crippen estimate
Polar surface area: 103.0 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

54711-21-6

SMILES

N#CCc1[nH][nH]c(=N)c1C#N

InChIKey

GSXISOIYTHIBLC-UHFFFAOYSA-N

InChI

InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)

Weigh it out

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

Names and synonyms

8 names

1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-
Pyrazole-3-acetonitrile, 5-amino-4-cyano-
5-Amino-4-cyano-3-(cyanomethyl)pyrazole
3-Amino-4-cyano-5-cyanomethylpyrazole
NSC 22478
5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile
3-Cyanomethyl-4-cyano-5-amino-1H-pyrazole
3-Amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile

Work with 5-Amino-4-cyano-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

3-Amino-4-cyanopyrazole16617-46-233 % similar 4-Cyanophenylacetonitrile876-31-331 % similar Dicyclanil112636-83-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(1H-1,2,4-Triazol-5-yl)pyrazine130612-31-6 5-(4-Pyridyl)-1H-tetrazole14389-12-9 3-(2H-Tetrazol-5-yl)pyridine3250-74-6

Elsewhere

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