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2,4-Dihydro-2-Methyl-5-Propyl-3H-Pyrazol-3-One
CAS: 31272-04-5 | C7H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31272-04-5
Molecular Formula:
C7H12N2O
Molecular Weight:
140.18599999999998 g/mol
Names and Synonyms:
2,4-Dihydro-2-Methyl-5-Propyl-3H-Pyrazol-3-One
3H-Pyrazol-3-one, 2,4-dihydro-2-methyl-5-propyl-
2-Pyrazolin-5-one, 1-methyl-3-propyl-
2,4-Dihydro-2-methyl-5-propyl-3H-pyrazol-3-one
1-Methyl-3-propyl-5-pyrazolone
1-Methyl-3-propyl-2-pyrazolin-5-one
2-Methyl-5-propyl-2,4-dihydro-3H-pyrazol-3-one
1-Methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
1-Methyl-3-propyl-1H-pyrazol-5(4H)-one
2-Methyl-5-propyl-4H-pyrazol-3-one
Identifiers:
SMILES:
CCCC1=NN(C)C(=O)C1
InChI:
InChI=1S/C7H12N2O/c1-3-4-6-5-7(10)9(2)8-6/h3-5H2,1-2H3
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 |
|---|---|---|
| cas-inchi | InChI=1S/C7H12N2O/c1-3-4-6-5-7(10)9(2)8-6/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RULINAPACRUGOF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4-Dihydro-2-methyl-5-propyl-3H-pyrazol-3-one None | Legacy Database |
| LogP | 1.0046 | RDKit |
| molecular_mass | 140.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N(N=C(C1)CCC)C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.18599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.73000000000001 | RDKit |
