3,5-Diamino-1H-pyrazole-4-carbonitrile (6844-58-2)

The 1H-Pyrazole-4-carbonitrile, 3,5-diamino-, with the cas registry number 6844-58-2, has the IUPAC name of 3,5-diamino-1H-pyrazole-4-carbonitrile.

The physical properties of this chemical are as follows: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 12.03; (5)ACD/KOC (pH 7.4): 12.041; (6)#H bond acceptors: 5; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 104.51; (10)Index of Refraction: 1.689; (11)Molar Refractivity: 30.279 cm³; (12)Molar Volume: 79.3 cm³; (13)Polarizability: 12.003 ×10^-24 cm³; (14)Surface Tension: 126.288 dyne/cm; (15)Density: 1.553 g/cm³; (16)Flash Point: 331.468 °C; (17)Enthalpy of Vaporization: 92.472 kJ/mol; (18)Boiling Point: 624.47 °C at 760; (19)Tautomer Count: 5; (20)Exact Mass: 123.054495; (21)MonoIsotopic Mass: 123.054495; (22)Topological Polar Surface Area: 105; (23)Heavy Atom Count: 9; (24)Complexity: 146; (25)Covalently-Bonded Unit Count: 1.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(#N)C1=C(NN=C1N)N
(2)InChI: InChI=1S/C4H5N5/c5-1-2-3(6)8-9-4(2)7/h(H5,6,7,8,9)
(3)InChIKey: UKASYLSHAZSEEV-UHFFFAOYSA-N