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1,3-Dimethyl-5-Pyrazolone
CAS: 2749-59-9 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2749-59-9
Molecular Formula:
C5H8N2O
Molecular Mass:
112.13 g/mol
Names and Synonyms:
1,3-Dimethyl-5-Pyrazolone
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
2-Pyrazolin-5-one, 1,3-dimethyl-
2,4-Dihydro-2,5-dimethyl-3H-pyrazol-3-one
1,3-Dimethyl-5-pyrazolone
1,3-Dimethyl-5-pyrazolinone
1,3-Dimethyl-2-pyrazolin-5-one
NSC 304
2,5-Dimethyl-2,4-dihydro-pyrazol-3-one
1,3-Dimethyl-4,5-dihydro-1H-pyrazol-5-one
2,5-Dimethyl-4H-pyrazol-3-one
1,3-Dimethyl-1H-pyrazol-5(4H)-one
Identifiers:
SMILES:
CC1=NN(C)C(=O)C1
InChI:
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
Key Properties
Boiling Point
88-89 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
122 °C @ Solvent: Benzene
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 | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.063662876 g/mol | RDKit | |
| Boiling Point | 88-89 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1N(N=C(C)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDELSWXIAJLWOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1,3-Dimethyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 0.22440000000000004 | RDKit |
| Molar Refractivity | 30.495999999999988 | RDKit |
