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54385-49-8

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Basic Information
CAS No.: 54385-49-8
Name: 3-Amino-1H-pyrazole-4,5-dicarbonitrile
Article Data: 6
Molecular Structure:
Molecular Structure of 54385-49-8 (3-Amino-1H-pyrazole-4,5-dicarbonitrile)
Formula: C5H3N5
Molecular Weight: 133.112
Synonyms: Pyrazole-3,4(or 4,5)-dicarbonitrile, 5(or 3)-amino- (7CI);2-Amino-3,4-dicyanopyrazole;3-Aminopyrazole-4,5-dicarbonitrile;5-Amino-1H-pyrazole-3,4-dicarbonitrile;5-Amino-3-cyano-1H-pyrazole-4-carbonitrile;5-Amino-3,4-dicyanopyrazole;NSC 363020;1H-Pyrazole-3,4-dicarbonitrile, 5-amino-;
Density: 1.549 g/cm3
Boiling Point: 626.742 °C at 760 mmHg
Flash Point: 332.842 °C
PSA: 102.28000
LogP: 0.31646
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Specification

3-Amino-1H-pyrazole-4,5-dicarbonitrile is an organic compound with the formula C5H3N5, and its systematic name is the same with the product name. With the CAS registry number 54385-49-8, it is also named as 5-Amino-1H-pyrazole-3,4-dicarbonitrile. It belongs to the product category of API intermediates. In addition, the molecular weight is 133.11.

Physical properties of 3-Amino-1H-pyrazole-4,5-dicarbonitrile are: (1)ACD/LogP: 0.684; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 1.58; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 45.62; (8)ACD/KOC (pH 7.4): 3.98; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 102.28 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 31.229 cm3; (15)Molar Volume: 85.915 cm3; (16)Polarizability: 12.38×10-24cm3; (17)Surface Tension: 122 dyne/cm; (18)Density: 1.549 g/cm3; (19)Flash Point: 332.842 °C; (20)Enthalpy of Vaporization: 92.767 kJ/mol; (21)Boiling Point: 626.742 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(nnc1C#N)N
(2)Std. InChI: InChI=1S/C5H3N5/c6-1-3-4(2-7)9-10-5(3)8/h(H3,8,9,10)
(3)Std. InChIKey: ZPICOUKAFAPIOK-UHFFFAOYSA-N