3-Methylpyrazole

The IUPAC name of 5-Methylpyrazole is 5-methyl-1H-pyrazole. With the CAS registry number 1453-58-3, it is also named as Pyrazole, 5-methyl-. The product's categories are Heterocycles; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Building Blocks; Heterocyclic Building Blocks; Pyrazoles. It is clear light yellow liquid which is miscible with water. And this chemical is stable under normal temperatures and pressures. Additionally, it should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP:  0.78; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.77; (4)ACD/LogD (pH 7.4):  0.78; (5)ACD/BCF (pH 5.5):  2.27; (6)ACD/BCF (pH 7.4):  2.29; (7)ACD/KOC (pH 5.5):  62.39; (8)ACD/KOC (pH 7.4):  63.07; (9)#H bond acceptors:  2; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  0; (12)Index of Refraction:  1.523; (13)Molar Refractivity:  23.6 cm³; (14)Molar Volume:  77.2 cm³; (15)Polarizability:  9.35×10^-24 cm³; (16)Surface Tension:  43.7 dyne/cm; (17)Enthalpy of Vaporization:  41.43 kJ/mol; (18)Vapour Pressure:  0.579 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 82.053098; (21)MonoIsotopic Mass: 82.053098; (22)Topological Polar Surface Area: 28.7; (23)Heavy Atom Count: 6; (24)Complexity: 44.8.

Uses of 5-Methylpyrazole: It can react with 4,4-dimethoxy-butan-2-one to get 1-(3-Methyl-pyrazolyl-(1))-trans-buten-(1)-on-(3). The yield is 38 %.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:n1ccc(n1)C
2. InChI:InChI=1/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6) 
3. InChIKey:XKVUYEYANWFIJX-UHFFFAOYAH

The following are the toxicity data which has been tested.