1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid

The 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid, with CAS registry number 1125-29-7, has the systematic name of 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid. Besides this, it is also called 1H-Pyrazole-4-carboxylic acid, 1,3,5-trimethyl-. And the chemical formula of this chemical is C₇H₁₀N₂O₂.

Physical properties of 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.26; (4)ACD/LogD (pH 7.4): -2.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 40.41 cm³; (15)Molar Volume: 124 cm³; (16)Polarizability: 16.02×10^-24cm³; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 133.8 °C; (20)Enthalpy of Vaporization: 56.76 kJ/mol; (21)Boiling Point: 297.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0006 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(nn(c1C)C)C
(2)InChI: InChI=1/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11)
(3)InChIKey: NOIOGQJFLIPRBI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11)
(5)Std. InChIKey: NOIOGQJFLIPRBI-UHFFFAOYSA-N