The 3H-Pyrazol-3-one,4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, hydrochloride (1:1), with CAS registry number 22198-72-7, has the systematic name of 4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one hydrochloride (1:1). This chemical is a kind of faint yellow to orange crystalline powder. And the chemical formula of this chemical is C11H14ClN3O. What's more, its EINECS is 244-832-4.
Physical properties of 3H-Pyrazol-3-one,4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, hydrochloride (1:1): (1)ACD/LogP: -0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.42; (4)ACD/LogD (pH 7.4): -0.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.91; (8)ACD/KOC (pH 7.4): 14.42; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Flash Point: 140.7 °C; (13)Enthalpy of Vaporization: 54.97 kJ/mol; (14)Boiling Point: 309 °C at 760 mmHg; (15)Vapour Pressure: 0.000659 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 3H-Pyrazol-3-one,4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, hydrochloride (1:1) 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: Cl.O=C2\C(=C(/N(N2c1ccccc1)C)C)N
(2)InChI: InChI=1/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H
(3)InChIKey: UZSCVCWALGRUTR-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H
(5)Std. InChIKey: UZSCVCWALGRUTR-UHFFFAOYSA-N
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