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Pyrazide
CAS: 98-96-4 | C5H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-96-4
Molecular Formula:
C5H5N3O
Molecular Weight:
123.11499999999998 g/mol
Names and Synonyms:
Pyrazide
Isopas
Pyrazinamide
2-Pyrazinecarboxamide
Pyrazinecarboxamide
D 50
MK 56
Aldinamid
2-Carbamylpyrazine
Eprazin
Pyrazinamide
Pyrazine carboxylamide
Pyrazinoic acid amide
Tebrazid
Aldinamide
Zinamide
Unipyranamide
Pyrazinecarboxylic acid amide
Pirazinamid
Novamid
Pirazimida
Farmizina
Pyrafat
2-Carboxamidopyrazine
α-Pyrazinamide
2-(Aminocarbonyl)pyrazine
NSC 14911
Rifafour e-200
Rifcin
Rozide
Pyramizade
Identifiers:
SMILES:
N=C(O)c1cnccn1
InChI:
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.12 g/mol | Legacy Database |
| density | 1.45 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(N)C1=NC=CN=C1 None | Legacy Database |
| cas-density | 1.4475 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) None | Legacy Database |
| cas-inchi-key | InChIKey=IPEHBUMCGVEMRF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 192 °C None | Legacy Database |
| cas-name | Pyrazinamide None | Legacy Database |
| LogP | 0.3599699999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.11499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.4895 | RDKit |
