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Pyrazinamide
CAS: 98-96-4 | C5H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-96-4
Molecular Formula:
C5H5N3O
Molecular Mass:
123.12 g/mol
Names and Synonyms:
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
Pyrazide
Isopas
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)
Key Properties
Melting Point
192 °C
CAS Common Chemistry
Density
1.45 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.12 g/mol | CAS Common Chemistry |
| 123.11499999999998 g/mol | RDKit | |
| 123.04326178 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4475 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)C1=NC=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IPEHBUMCGVEMRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Pyrazinamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.86 Ų | RDKit |
| LogP | 0.3599699999999999 | RDKit |
| Molar Refractivity | 31.4895 | RDKit |
