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Basic Information
CAS No.: 89978-00-7
Name: 5-Amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 89978-00-7 (5-Amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile)
Formula: C8H6N6
Molecular Weight: 186.176
Synonyms: 5-AMINO-1-(2-PYRIMIDINYL)PYRAZOLE-4-CARBONITRILE;5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile;1H-PYRAZOLE-4-CARBONITRILE,5-AMINO-1-(2-PYRIMIDINYL);Cyanopyrazole 48A;
Density: 1.516 g/cm3
Boiling Point: 528.674 °C at 760 mmHg
Flash Point: 273.533 °C
PSA: 93.41000
LogP: 0.69738
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Specification

The 5-Amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile, with CAS registry number 89978-00-7, has the systematic name of 5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile. Besides this, it is also called 5-Amino-1-(2-pyrimidinyl)pyrazole-4-carbonitrile. And the chemical formula of this chemical is C8H6N6.

Physical properties of 5-Amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile: (1)ACD/LogP: -0.73; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 93.41 Å2; (7)Index of Refraction: 1.774; (8)Molar Refractivity: 51.261 cm3; (9)Molar Volume: 122.836 cm3; (10)Polarizability: 20.321×10-24cm3; (11)Surface Tension: 74.898 dyne/cm; (12)Density: 1.516 g/cm3; (13)Flash Point: 273.533 °C; (14)Enthalpy of Vaporization: 80.354 kJ/mol; (15)Boiling Point: 528.674 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2cnn(c1ncccn1)c2N
(2)InChI: InChI=1/C8H6N6/c9-4-6-5-13-14(7(6)10)8-11-2-1-3-12-8/h1-3,5H,10H2
(3)InChIKey: SIEFZVDTJZTHPL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H6N6/c9-4-6-5-13-14(7(6)10)8-11-2-1-3-12-8/h1-3,5H,10H2
(5)Std. InChIKey: SIEFZVDTJZTHPL-UHFFFAOYSA-N