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Molecule
1-Carbamoyl-3-Methylpyrazole
CAS: 873-50-7 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873-50-7
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
873-50-7
SMILES
Cc1ccn(C(=N)O)n1
InChI Key
PNZZQMXKKNDHNS-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)
Names and Synonyms
- 1-Carbamoyl-3-Methylpyrazole Systematic Name
- 1H-Pyrazole-1-carboxamide, 3-methyl- Synonym
- Pyrazole-1-carboxamide, 3-methyl- Synonym
- 3-Methyl-1H-pyrazole-1-carboxamide Synonym
- 3-Methylpyrazole-1-carboxamide Synonym
- 1-Carbamoyl-3-methylpyrazole Synonym
- NSC 51116 Synonym
- NSC 75630 Synonym
- 3-Methyl-pyrazole-1-carboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.131 g/mol | RDKit | |
| 126.139 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)N1N=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PNZZQMXKKNDHNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | 1-Carbamoyl-3-methylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| 61.9 Ų | RDKit | |
| 56.26 Ų | chempirical lib | |
| LogP | 0.5323899999999999 | RDKit |
| 0.5324 | RDKit | |
| Molar Refractivity | 32.717499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
