1H-Pyrazole-3-carboxylicacid, 5-nitro- (198348-89-9)

The IUPAC name of 5-Nitro-3-pyrazolecarboxylic acid is 3-Nitro-1H-pyrazole-5-carboxylic acid. With the CAS registry number 198348-89-9, it is also named as 5-Nitro-1H-pyrazole-3-carboxylic acid. The product's categories are Carboxylicacid; Pyrazole series. In addition, its molecular formula is C₄H₃N₃O₄ and its molecular weight is 157.08. Besides, this chemical is off-white to light yellow crystalline powder which should be stored in a cool and dry place at 0-6 °C.

The other characteristics of 5-Nitro-3-pyrazolecarboxylic acid can be summarized as: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 7; (8)H bond donors: 2; (9)Freely Rotating Bonds: 2; (10)Polar Surface Area: 111.8 Å²; (11)Index of Refraction: 1.68; (12)Molar Refractivity: 32.253 cm³; (13)Molar Volume: 85.351 cm³; (14)Polarizability: 12.786×10^-24cm³; (15)Surface Tension: 113.587 dyne/cm; (16)Density: 1.84 g/cm³; (17)Flash Point: 261.977 °C; (18)Melting Point: 188-190 °C; (19)Enthalpy of Vaporization: 82.143 kJ/mol; (20)Boiling Point: 509.568 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 5-Nitro-3-pyrazolecarboxylic acid is irritating to eyes, respiratory system and skin. Please wear suitable gloves and eye / face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1c(n[nH]c1[N+](=O)[O-])C(=O)O
(2)InChI:InChI=1/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
(3)InChIKey:HKYHBMLIEAMWRO-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
(5)Std. InChIKey:HKYHBMLIEAMWRO-UHFFFAOYSA-N