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| CAS No.: | 92933-49-8 |
|---|---|
| Name: | 3-Isobutyl-1H-pyrazole-5-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C8H12N2O2 |
| Molecular Weight: | 168.195 |
| Synonyms: | 5-Isobutyl-1H-pyrazole-3-carboxylicacid; |
| Density: | 1.203g/cm3 |
| Boiling Point: | 376.2 °C at 760 mmHg |
| Flash Point: | 181.3 °C |
| PSA: | 65.98000 |
| LogP: | 1.30640 |
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Specification
The 3-Isobutyl-1H-pyrazole-5-carboxylic acid with cas registry number of 92933-49-8, whose systematic name is 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid. And it is also called 1H-pyrazole-5-carboxylic acid, 3-(2-methylpropyl)-; 5-isobutyl-1H-pyrazole-3-carboxylic acid.
Physical properties about this chemical are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.68; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 44.48 cm3; (14)Molar Volume: 139.7 cm3; (15)Polarizability: 17.63×10-24cm3; (16)Surface Tension: 52.8 dyne/cm; (17)Enthalpy of Vaporization: 65.8 kJ/mol; (18)Vapour Pressure: 2.5E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)c1nnc(c1)CC(C)C;
(2)InChI:InChI=1/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12);
(3)InChIKey:OCAWPZXEVMMJMI-UHFFFAOYAQ;
(4)Std. InChI:InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12);
(5)Std. InChIKey:OCAWPZXEVMMJMI-UHFFFAOYSA-N.