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Basic Information
CAS No.: 10199-64-1
Name: 1-(1H-pyrazol-1-yl)ethanone
Molecular Structure:
Molecular Structure of 10199-64-1 (1-(1H-pyrazol-1-yl)ethanone)
Formula: C5H6N2O
Molecular Weight: 110.115
Synonyms: 1H-Pyrazole,1-acetyl- (9CI);Pyrazole, 1-acetyl- (6CI,7CI,8CI);1-Acetylpyrazole;1-Pyrazol-1-ylethanone;N-Acetylpyrazole;
Density: 1.14g/cm3
Boiling Point: 197.9 °C at 760 mmHg
Flash Point: 73.5 °C
PSA: 34.89000
LogP: 0.54320
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Specification

The 1-(1H-pyrazol-1-yl)ethanone, with CAS registry number 10199-64-1, has the systematic name of 1-(1H-pyrazol-1-yl)ethanone. Besides this, it is also called Ethanone, 1-(1H-pyrazol-1-yl)-. And the chemical formula of this chemical is C5H6N2O.

Physical properties of 1-(1H-pyrazol-1-yl)ethanone: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.5; (6)ACD/BCF (pH 7.4): 1.5; (7)ACD/KOC (pH 5.5): 46.48; (8)ACD/KOC (pH 7.4): 46.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 30.71 cm3; (15)Molar Volume: 96 cm3; (16)Polarizability: 12.17×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Enthalpy of Vaporization: 43.41 kJ/mol; (19)Vapour Pressure: 0.37 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(n1nccc1)C
(2)InChI: InChI=1/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3
(3)InChIKey: PGFTUYZICNEFJQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3
(5)Std. InChIKey: PGFTUYZICNEFJQ-UHFFFAOYSA-N