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3-Methyl-2-Pyrazolin-5-One
CAS: 108-26-9 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-26-9
Molecular Formula:
C4H6N2O
Molecular Weight:
98.10499999999999 g/mol
Names and Synonyms:
3-Methyl-2-Pyrazolin-5-One
3-Methyl-1,4-dihydropyrazol-5-one
3-Methyl-4,5-dihydro-1H-pyrazol-5-one
3-Methyl-1,4-dihydro-5-pyrazolone
1H-3-Methylpyrazol-5-one
3-Methyl-4H-pyrazole-5-one
3-Methyl-1H-pyrazol-5(4H)-one
3-Methyl-1H-pyrazolin-5-one
3-Methyl-1H-4,5-dihydropyrazol-5-one
3-Methyl-5-oxo-2-pyrazoline
3-Methyl-Δ2-pyrazol-5-one
3-Methyl-2-pyrazolin-5-one
2,4-Dihydro-5-methyl-3H-pyrazol-3-one
2-Pyrazolin-5-one, 3-methyl-
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-
Identifiers:
SMILES:
CC1=NN=C(O)C1
InChI:
InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=C(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NHLAPJMCARJFOG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220 °C None | Legacy Database |
| cas-name | 3-Methyl-2-pyrazolin-5-one None | Legacy Database |
| LogP | 0.7225 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.95 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.78979999999999 | RDKit |
