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16459-33-9

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Basic Information
CAS No.: 16459-33-9
Name: ethyl 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxylate
Article Data: 1
Molecular Structure:
Molecular Structure of 16459-33-9 (ethyl 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxylate)
Formula: C12H12N4O4
Molecular Weight: 276.24808
Synonyms: 1-(2-Nitro-phenyl)-4-aethoxycarbonyl-5-amino-pyrazol;ETHYL 5-AMINO-1-(2-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLATE;5-amino-1-(2-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester;
Density: 1.459g/cm3
Melting Point: 115-116°C
Boiling Point: 464.195 °C at 760 mmHg
Flash Point: 234.537 °C
PSA: 115.96000
LogP: 2.64380
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Specification

The Ethyl 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxylate, with CAS registry number 16459-33-9, has the systematic name of ethyl 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxylate. Besides this, it is also called 5-Amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester. And the chemical formula of this chemical is C12H12N4O4.

Physical properties of Ethyl 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxylate: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 115.96 Å2; (7)Index of Refraction: 1.654; (8)Molar Refractivity: 69.39 cm3; (9)Molar Volume: 189.371 cm3; (10)Polarizability: 27.508×10-24cm3; (11)Surface Tension: 62.24 dyne/cm; (12)Density: 1.459 g/cm3; (13)Flash Point: 234.537 °C; (14)Enthalpy of Vaporization: 72.557 kJ/mol; (15)Boiling Point: 464.195 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1n2ncc(c2N)C(=O)OCC
(2)InChI: InChI=1/C12H12N4O4/c1-2-20-12(17)8-7-14-15(11(8)13)9-5-3-4-6-10(9)16(18)19/h3-7H,2,13H2,1H3
(3)InChIKey: QZENFUUIIWCQAT-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C12H12N4O4/c1-2-20-12(17)8-7-14-15(11(8)13)9-5-3-4-6-10(9)16(18)19/h3-7H,2,13H2,1H3
(5)Std. InChIKey: QZENFUUIIWCQAT-UHFFFAOYSA-N