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1-Carbamoyl-3-Methylpyrazole
CAS: 873-50-7 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-50-7
Molecular Formula:
C5H7N3O
Molecular Mass:
125.13 g/mol
Names and Synonyms:
1-Carbamoyl-3-Methylpyrazole
1H-Pyrazole-1-carboxamide, 3-methyl-
Pyrazole-1-carboxamide, 3-methyl-
3-Methyl-1H-pyrazole-1-carboxamide
3-Methylpyrazole-1-carboxamide
1-Carbamoyl-3-methylpyrazole
NSC 51116
NSC 75630
3-Methyl-pyrazole-1-carboxylic acid amide
Identifiers:
SMILES:
Cc1ccn(C(=N)O)n1
InChI:
InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)
Key Properties
Melting Point
127-128 °C
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 | 125.13 g/mol | CAS Common Chemistry |
| 125.131 g/mol | RDKit | |
| 125.058911844 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| LogP | 0.5323899999999999 | RDKit |
| Molar Refractivity | 32.717499999999994 | RDKit |
