5-amino-1-phenyl-1H-pyrazole-4-carbonitrile (5334-43-0)

The 5-amino-1-phenyl-1H-pyrazole-4-carbonitrile with the cas number 5334-43-0 is also called 1H-Pyrazole-4-carbonitrile,5-amino-1-phenyl-. The IUPAC name is 5-amino-1-phenylpyrazole-4-carbonitrile. Its EINECS registry number is 226-253-9. The molecular formula is C₁₀H₈N₄. This chemical belongs to the following product categories: (1)Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; (2)Heterocyclic Compounds; (3)Nucleotides and Nucleosides; (4)Bases & Related Reagents; (5)Nucleotides; (6)Building Blocks; (7)Heterocyclic Building Blocks; (8)Pyrazoles.

The properties of the chemical are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.73; (6)ACD/BCF (pH 7.4): 5.73; (7)ACD/KOC (pH 5.5): 121.43; (8)ACD/KOC (pH 7.4): 121.43; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.85 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 54.37 cm³; (15)Molar Volume: 145.5 cm³; (16)Polarizability: 21.55×10^-24cm³; (17)Surface Tension: 56.4 dyne/cm; (18)Enthalpy of Vaporization: 65.31 kJ/mol; (19)Vapour Pressure: 1.13×10^-6 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of phenylhydrazine and ethoxymethylene-malononitrile. This reaction needs reagent ethanol.

Uses: This chemical can prepare 5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid amide. This reaction needs reagent 2 M NaOH at heating condition. The reaction time is 30min. The yield is 66%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2cnn(c1ccccc1)c2N
(2)InChI: InChI=1/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
(3)InChIKey: MAKQREKUUHPPIS-UHFFFAOYAB