1-Methyl-1H-pyrazole-5-carbonyl chloride

The 1H-Pyrazole-5-carbonylchloride, 1-methyl-, with the CAS registry number 84547-59-1, is also known as 1-Methyl-1H-pyrazole-5-carbonyl chloride. It belongs to the product category of Acidhalide. This chemical's molecular formula is C₅H₅ClN₂O and molecular weight is 144.559. What's more, its IUPAC name is called 2-Methylpyrazole-3-carbonyl chloride. When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact. 

Physical properties about 1H-Pyrazole-5-carbonylchloride, 1-methyl- are: (1) ACD/LogP: 0.16; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.16; (4) ACD/LogD (pH 7.4): 0.16; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 29.05; (8) ACD/KOC (pH 7.4): 29.05; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 34.89 Å²; (13) Index of Refraction: 1.584; (14) Molar Refractivity: 35.31 cm³; (15) Molar Volume: 105.4 cm³; (16) Surface Tension: 45.1 dyne/cm; (17) Density: 1.37 g/cm³; (18) Flash Point: 90.8 °C; (19) Enthalpy of Vaporization: 46.31 kJ/mol; (20) Boiling Point: 226.6 °C at 760 mmHg; (21) Vapour Pressure: 0.0813 mmHg at 25 °C.

Preparation of 1H-Pyrazole-5-carbonylchloride, 1-methyl-: the reactant is 2-Methyl-2H-pyrazole-3-carboxylic acid.

The reaction occurs with reagent SOCl₂ and other condition of heating for 4 hours. The yield is 59 %.

Uses of 1H-Pyrazole-5-carbonylchloride, 1-methyl-: it is used to produce other chemicals. For example, it is used to produce 1-(2-Methyl-2H-pyrazol-3-yl)-3-phenyl-propynone.

This reaction needs reagent Et₃N, CuCl and solvent Toluene at temperature of 50 °C. The reaction time is 1 hour. The yield is 80 %.

You can still convert the following datas into molecular structure:
(1) SMILES: ClC(=O)c1ccnn1C
(2) InChI: InChI=1/C5H5ClN2O/c1-8-4(5(6)9)2-3-7-8/h2-3H,1H3
(3) InChIKey: JJMGMMBYVVRVHI-UHFFFAOYAD