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Ethyl 3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate (903567-11-3)

Identification
Name:Ethyl 3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
Synonyms:Benzoic acid, 4-(5-amino-3-methyl-1H-pyrazol-1-yl)-, ethyl ester;Ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate;
CAS:903567-11-3
Molecular Formula: C13H15N3O2
Molecular Weight: 245.28
Molecular Structure: (C13H15N3O2) Benzoic acid, 4-(5-amino-3-methyl-1H-pyrazol-1-yl)-, ethyl ester;Ethyl 4-(5-amino-3-methyl-1H-pyrazo...
Properties
Density:1.23 g/cm3
Specification:

This chemical is called Ethyl 3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate, and its systematic name is ethyl 4-(5-amino-3-methyl-pyrazol-1-yl)benzoate. With the molecular formula of C13H15N3O2, its molecular weight is 245.28. In addition, the CAS registry number of this chemical is 903567-11-3. 

Other characteristics of the Ethyl 3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate can be summarised as followings: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 70.14 Å2; (9)Index of Refraction: 1.6; (10)Molar Refractivity: 68.15 cm3; (11)Molar Volume: 199.2 cm3; (12)Polarizability: 27.01×10-24cm3; (13)Surface Tension: 45.5 dyne/cm; (14)Density: 1.23 g/cm3; (15)Flash Point: 204.3 °C; (16)Enthalpy of Vaporization: 66.72 kJ/mol; (17)Boiling Point: 414.3 °C at 760 mmHg; (18)Vapour Pressure: 4.51E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCOC(=O)c1ccc(cc1)n2nc(C)cc2N
(2)InChI: InChI=1/C13H15N3O2/c1-3-18-13(17)10-4-6-11(7-5-10)16-12(14)8-9(2)15-16/h4-8H,3,14H2,1-2H3
(3)InChIKey: QUOWXZQWPFGDML-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)10-4-6-11(7-5-10)16-12(14)8-9(2)15-16/h4-8H,3,14H2,1-2H3
(5)Std. InChIKey: QUOWXZQWPFGDML-UHFFFAOYSA-N

Safety Data
 

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