2-(1H-Pyrazol-4-yl)ethanol (180207-57-2)

The IUPAC name of this chemical is 2-(1H-pyrazol-4-yl)ethanol. With the CAS registry number 180207-57-2, it is also named as 1H-pyrazole-4-ethanol. The product's category is Pyrazole.  The formula is C₅H₈N₂O and molecular weight is 112.13. In addition, this chemical can used as pharmaceutical intermediate.

The other characteristics of 2-(1H-Pyrazol-4-yl)ethanol can be summarized as: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 0.042; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.996; (8)ACD/KOC (pH 7.4): 25.117; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 29.861 cm³; (14)Molar Volume: 91.303 cm³; (15)Polarizability: 11.838×10^-24 cm³; (16)Surface Tension: 60.23 dyne/cm; (17)Flash Point: 139.855 °C; (18)Enthalpy of Vaporization: 57.889 kJ/mol; (19)Boiling Point: 307.639 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C; (21)Rotatable Bond Count: 2; (22)Exact Mass: 112.063663; (23)MonoIsotopic Mass: 112.063663; (24)Topological Polar Surface Area: 48.9; (25)Heavy Atom Count: 8; (26)Complexity: 67.4.

People can use the following data to convert to the molecule structure. 
1. SMILES:c1c(cn[nH]1)CCO
2. InChI:InChI=1/C5H8N2O/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)
3. InChIKey:YVQFZSHMTCZYMI-UHFFFAOYAP
4. Std. InChI:InChI=1S/C5H8N2O/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7) 
5. Std. InChIKey:YVQFZSHMTCZYMI-UHFFFAOYSA-N