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103646-82-8

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Basic Information
CAS No.: 103646-82-8
Name: 5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBONITRILE
Article Data: 16
Molecular Structure:
Molecular Structure of 103646-82-8 (5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBONITRILE)
Formula: C11H10N4
Molecular Weight: 198.227
Synonyms: Pyrazole-4-carbonitrile,5-amino-1-p-tolyl- (6CI);5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile;
Density: 1.23 g/cm3
Melting Point: 116-120 °C
Boiling Point: 405.6 °C at 760 mmHg
Flash Point: 199.1 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 67.63000
LogP: 2.21578
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Specification

The IUPAC name of 1H-Pyrazole-4-carbonitrile,5-amino-1-(4-methylphenyl)- is 5-amino-1-(4-methylphenyl)pyrazole-4-carbonitrile. With the CAS registry number 103646-82-8, it is also named as Pyrazole-4-carbonitrile,5-amino-1-p-tolyl- (6CI). In addition, its molecular formula is C11H10N4 and molecular weight is 198.22.

The other characteristics of 1H-Pyrazole-4-carbonitrile,5-amino-1-(4-methylphenyl)- can be summarized as: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.82; (6)ACD/BCF (pH 7.4): 12.82; (7)ACD/KOC (pH 5.5): 216.07; (8)ACD/KOC (pH 7.4): 216.07; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.85 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 58.79 cm3; (15)Molar Volume: 160.8 cm3; (16)Polarizability: 23.3×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 199.1 °C; (20)Melting point 116-120 °C; (21)Enthalpy of Vaporization: 65.72 kJ/mol; (22)Boiling Point: 405.6 °C at 760 mmHg; (23)Vapour Pressure: 8.67E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc2cnn(c1ccc(cc1)C)c2N
(2)InChI: InChI=1/C11H10N4/c1-8-2-4-10(5-3-8)15-11(13)9(6-12)7-14-15/h2-5,7H,13H2,1H3
(3)InChIKey: MJQOLPWOOIMZDA-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C11H10N4/c1-8-2-4-10(5-3-8)15-11(13)9(6-12)7-14-15/h2-5,7H,13H2,1H3
(5)Std. InChIKey: MJQOLPWOOIMZDA-UHFFFAOYSA-N