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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 Weight:
125.131 g/mol
Names and Synonyms:
1-Carbamoyl-3-Methylpyrazole
3-Methyl-pyrazole-1-carboxylic acid amide
NSC 75630
NSC 51116
1-Carbamoyl-3-methylpyrazole
3-Methylpyrazole-1-carboxamide
3-Methyl-1H-pyrazole-1-carboxamide
Pyrazole-1-carboxamide, 3-methyl-
1H-Pyrazole-1-carboxamide, 3-methyl-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5323899999999999 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)N1N=C(C=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9) None | Legacy Database |
| cas-inchi-key | InChIKey=PNZZQMXKKNDHNS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 127-128 °C None | Legacy Database |
| cas-name | 1-Carbamoyl-3-methylpyrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.717499999999994 | RDKit |
