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Basic Information
CAS No.: 436086-92-9
Name: 3-(3,5-DIMETHYL-PYRAZOL-1-YL)-2-METHYL-PROPIONIC ACID
Molecular Structure:
Molecular Structure of 436086-92-9 (3-(3,5-DIMETHYL-PYRAZOL-1-YL)-2-METHYL-PROPIONIC ACID)
Formula: C9H14N2O2
Molecular Weight: 182.22
Synonyms: 3-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-propionic;3-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-propionic acid;3-(3,5-Dimethylpyrazolyl)-2-methylpropanoic acid;
Density: 1.16 g/cm3
Boiling Point: 327.4 °C at 760 mmHg
Flash Point: 151.8 °C
Hazard Symbols: IrritantXi
Risk Codes: 25
Safety: 45
PSA: 55.12000
LogP: 1.22060
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Specification

The 1H-Pyrazole-1-propanoicacid, a,3,5-trimethyl-, with the CAS registry number 436086-92-9, is also known as 3-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-propionic. This chemical's molecular formula is C9H14N2O2 and molecular weight is 182.22. What's more, its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.

Physical properties of 1H-Pyrazole-1-propanoicacid, a,3,5-trimethyl- are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): -1.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.91; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 49.62 cm3; (15)Molar Volume: 156.3 cm3; (16)Polarizability: 19.67×10-24cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 151.8 °C; (20)Enthalpy of Vaporization: 60.14 kJ/mol; (21)Boiling Point: 327.4 °C at 760 mmHg; (22)Vapour Pressure: 8.2E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C)Cn1nc(cc1C)C
(2)Std. InChI: InChI=1S/C9H14N2O2/c1-6(9(12)13)5-11-8(3)4-7(2)10-11/h4,6H,5H2,1-3H3,(H,12,13)
(3)Std. InChIKey: JQGMPUXUJVGEAE-UHFFFAOYSA-N