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1H-Pyrazole-1-carboxamide,3,5-dimethyl- (934-48-5)

Identification
Name:1H-Pyrazole-1-carboxamide,3,5-dimethyl-
Synonyms:Pyrazole-1-carboxamide,3,5-dimethyl- (6CI,7CI,8CI);1-Carbamido-3,5-dimethylpyrazole;1-Carbamoyl-3,5-dimethylpyrazole;3,5-Dimethyl-1-carbamidopyrazole;3,5-Dimethyl-1H-pyrazole-1-carboxamide;3,5-Dimethylpyrazole-1-carboxamide;NSC51106;NSC 56168;NSC 70738;
CAS:934-48-5
EINECS: 213-283-2
Molecular Formula: C6H9N3O
Molecular Weight: 139.15
InChI: InChI=1/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
Molecular Structure: (C6H9N3O) Pyrazole-1-carboxamide,3,5-dimethyl- (6CI,7CI,8CI);1-Carbamido-3,5-dimethylpyrazole;1-Carbamoyl-3,5-...
Properties
Flash Point: 133.3°C
Boiling Point: 296.8°Cat760mmHg
Density:1.28g/cm3
Refractive index:1.6
Appearance:almost white fine crystalline powder
Specification:

The 3,5-Dimethylpyrazole-1-carboxamide, with the CAS registry number 934-48-5, has the systematic name of 3,5-dimethyl-1H-pyrazole-1-carboxamide. It belongs to the following product categories: Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts. And the molecular formula of the chemical is C6H9N3O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1.17; (7)ACD/KOC (pH 5.5): 38.87; (8)ACD/KOC (pH 7.4): 38.87; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.13 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 37.04 cm3; (15)Molar Volume: 108.2 cm3; (16)Polarizability: 14.68×10-24cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 133.3 °C; (20)nthalpy of Vaporization: 53.66 kJ/mol; (21)Boiling Point: 296.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0014 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(n1nc(cc1C)C)N
(2)InChI: InChI=1/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
(3)InChIKey: AKRDSDDYNMVKCX-UHFFFAOYAW

Flash Point: 133.3°C
Safety Data