1820-80-0
3-Aminopyrazole
Synonyms
- 3-Aminopyrazole
- 1H-pyrazol-5-amine
- 1H-Pyrazol-3-amine
- 1820-80-0
- 1H-Pyrazole-5-amine
Molecular Formula
C3H5N3
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Molecular Formula
C3H5N3
Iupac Name
1H-pyrazol-5-amine
Dtp Nci Cas Number
1820-80-0
Canonical Smiles
C1=C(NN=C1)N
StdInChi
InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)
StdInChiKey
JVVRJMXHNUAPHW-UHFFFAOYSA-N
Appearance
Brown Liquid
Molecular Weight
83.09
Exact Mass
83.048347172
Average Mass
83.092 Da
Monoisotopic Mass
83.048347172
Boiling Point
334.5±15.0 °C at 760 mmHg
Experimental Boiling Point
218 deg C / 122 mm (301.5382 °C / 760 mmHg)
Experimental Melting Point
33-39 °C
Flash Point
182.6±7.6 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
57.7±3.0 kJ/mol
Refractive Index
1.648
Molar Refractivity
23.0±0.3 cm3
Polar Surface Area
54.7 Ų
Polarizability
9.1±0.5 10-24cm3
Surface Tension
76.1±3.0 dyne/cm
Molar Volume
63.3±3.0 cm3
Experimental Logp
0.0665
xLogP3AA
-0.1
Acd LogP
-0.29
Acd LogD Ph55
-0.62
Acd Bcf Ph55
1.00
Acd Koc Ph55
9.94
Acd LogD Ph74
-0.53
Acd Bcf Ph74
1.00
Acd Koc Ph74
12.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Heavy Atom Count
6
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
3
H Bond Donors
3
Freely Rotating Bonds
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
45.3
Compound is Canonicalized
Yes
Related Article(s)
Aromatic Heterocycles: Introduction, classification and applicationsJul 20, 2022
An aromatic heterocycle is a type of cyclic compound that has more than just carbon in it. Most heterocyclic molecules have carbon and other elements like nitrogen, oxygen, or sulphur in their structure.
Amines: Synthesis, classification, biochemical significance, applications and hazardsJul 18, 2022
Amines are the compounds that have nitrogen atoms with a lone pair. They are either gaseous when they are at room temperature or vaporized when they are heated quickly. They have a fishy smell at low molecular weight.