3-Amino-4-cyanopyrazole

C₄H₄N₄CAS 16617-46-2108.10 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₄N₄
Molar mass: 108.10 g/mol
Exact mass: 108.0436 Da
Melting point: 174–175 °C
logP: -0.31Crippen estimate
Polar surface area: 79.2 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 0

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled15.4% of notifiers
H302 Harmful if swallowed61.5% of notifiers
H312 Harmful in contact with skin23.1% of notifiers
H315 Causes skin irritation92.3% of notifiers
H319 Causes serious eye irritation92.3% of notifiers
H332 Harmful if inhaled15.4% of notifiers
H335 May cause respiratory irritation53.8% of notifiers

Aggregated from 13 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, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16617-46-2

SMILES

N#Cc1c[nH][nH]c1=N

InChIKey

FFNKBQRKZRMYCL-UHFFFAOYSA-N

InChI

InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)

Weigh it out

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

Names and synonyms

14 names · show all

1H-Pyrazole-4-carbonitrile, 3-amino-
Pyrazole-4-carbonitrile, 3-amino-
Pyrazole-4-carbonitrile, 3(or 5)-amino-
3-Amino-1H-pyrazole-4-carbonitrile
5-Amino-4-cyanopyrazole
3-Amino-4-pyrazolecarbonitrile
5-Amino-4-pyrazolecarbonitrile
3-Aminopyrazol-4-carbonitrile
NSC 44932
(4-Cyano-1H-pyrazol-3-yl)amine
3-Amino-4-cyano-1H-pyrazole
5-Amino-1H-pyrazole-4-carbonitrile
5-Amino-4-cyano-1H-pyrazole
4-Cyano-3-aminopyrazole

Work with 3-Amino-4-cyanopyrazole

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

4-Amino-5-cyanopyrimidine16357-69-038 % similar 2-Amino-5-cyanopyridine4214-73-736 % similar 4-Amino-2-methyl-5-pyrimidinecarbonitrile698-29-336 % similar 1,2,4,5-Benzenetetracarbonitrile712-74-336 % similar 4-Amino-2-bromo-5-pyrimidinecarbonitrile94741-70-535 % similar Phthalonitrile91-15-635 % similar 3-Amino-1H-pyrazole-4-carboxylic acid41680-34-634 % similar 5-Amino-4-cyano-1H-pyrazole-3-acetonitrile54711-21-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diaminomaleonitrile1187-42-4 4-Amino-5-cyanoimidazole5098-11-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook