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4-Methyl-1-Phenyl-3-Pyrazolidone
CAS: 2654-57-1 | C10H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2654-57-1
Molecular Formula:
C10H12N2O
Molecular Mass:
176.22 g/mol
Names and Synonyms:
4-Methyl-1-Phenyl-3-Pyrazolidone
3-Pyrazolidinone, 4-methyl-1-phenyl-
4-Methyl-1-phenyl-3-pyrazolidinone
Phenidone B
1-Phenyl-4-methyl-3-pyrazolidone
1-Phenyl-4-methyl-3-oxopyrazolidine
1-Phenyl-4-methyl-3-pyrazolidinone
4-Methyl-1-phenyl-3-pyrazolidone
NSC 96628
4-Methyl-1-phenyl-4,5-dihydro-1H-pyrazol-3-ol
Identifiers:
SMILES:
CC1CN(c2ccccc2)N=C1O
InChI:
InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)
Key Properties
Melting Point
142.5-143 °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 | 176.22 g/mol | CAS Common Chemistry |
| 176.21899999999997 g/mol | RDKit | |
| 176.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C1NN(C=2C=CC=CC2)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZEYCGJAYIHIAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.5-143 °C | CAS Common Chemistry |
| Name | 4-Methyl-1-phenyl-3-pyrazolidone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| LogP | 2.0141999999999998 | RDKit |
| Molar Refractivity | 53.01580000000003 | RDKit |
