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Basic Information
CAS No.: 66076-78-6
Name: 2,4-Dihydro-5-(4-methylphenyl)-3H-pyrazol-3-one
Molecular Structure:
Molecular Structure of 66076-78-6 (2,4-Dihydro-5-(4-methylphenyl)-3H-pyrazol-3-one)
Formula: C10H10N2O
Molecular Weight: 174.202
Synonyms: 2,4-dihydro-5-(4-methylphenyl)-3h-pyrazol-3-one
Density: 1.22g/cm3
PSA: 41.46000
LogP: 0.98340
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    2,4-Dihydro-5-(4-methylphenyl)-3H-pyrazol-3-one Basic information Product Name: 2,4-Dihydro-5-(4-methylphenyl)-3H-pyrazol-3-one Synonyms: 2,4-dihydro-5-(4-methylphe

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Specification

The 2,4-Dihydro-5-(4-methylphenyl)-3H-pyrazol-3-one, with CAS registry number 66076-78-6, has the systematic name of 5-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one. Besides this, it is also called 3H-pyrazol-3-one, 2,4-dihydro-5-(4-methylphenyl)-. And the chemical formula of this chemical is C10H10N2O.

Physical properties of 2,4-Dihydro-5-(4-methylphenyl)-3H-pyrazol-3-one: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.27; (6)ACD/BCF (pH 7.4): 4.28; (7)ACD/KOC (pH 5.5): 98.39; (8)ACD/KOC (pH 7.4): 98.52; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.46 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 50.3 cm3; (15)Molar Volume: 142.3 cm3; (16)Polarizability: 19.94×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.22 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C/C(=N\N1)c2ccc(C)cc2
(2)InChI: InChI=1/C10H10N2O/c1-7-2-4-8(5-3-7)9-6-10(13)12-11-9/h2-5H,6H2,1H3,(H,12,13)
(3)InChIKey: DDFWVWUTJUSDMK-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H10N2O/c1-7-2-4-8(5-3-7)9-6-10(13)12-11-9/h2-5H,6H2,1H3,(H,12,13)
(5)Std. InChIKey: DDFWVWUTJUSDMK-UHFFFAOYSA-N