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Molecule
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
Identifiers
CAS Registry Number
98-96-4
SMILES
N=C(O)c1cnccn1
InChI Key
IPEHBUMCGVEMRF-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Names and Synonyms
- Pyrazinamide Synonym
- 2-Pyrazinecarboxamide Synonym
- Pyrazinecarboxamide Synonym
- D 50 Synonym
- MK 56 Synonym
- Aldinamid Synonym
- 2-Carbamylpyrazine Synonym
- Eprazin Synonym
- Pyrazinamide Synonym
- Pyrazine carboxylamide Synonym
- Pyrazinoic acid amide Synonym
- Tebrazid Synonym
- Aldinamide Synonym
- Zinamide Synonym
- Unipyranamide Synonym
- Pyrazinecarboxylic acid amide Synonym
- Pirazinamid Synonym
- Novamid Synonym
- Pirazimida Synonym
- Farmizina Synonym
- Pyrafat Synonym
- 2-Carboxamidopyrazine Synonym
- α-Pyrazinamide Synonym
- 2-(Aminocarbonyl)pyrazine Synonym
- NSC 14911 Synonym
- Pyrazide Synonym
- Isopas Synonym
- Rifafour e-200 Synonym
- Rifcin Synonym
- Rozide Synonym
- Pyramizade Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.12 g/mol | CAS Common Chemistry |
| 123.11499999999998 g/mol | RDKit | |
| 123.115 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 |
| 0.36 | RDKit | |
| Molar Refractivity | 31.4895 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 123.12 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
