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Molecule
1-(3-Chlorophenyl)-3-Methyl-5-Pyrazolone
CAS: 90-31-3 · C10H9ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-31-3
- Molecular Formula
- C10H9ClN2O
- Molecular Mass
- 208.65 g/mol
Identifiers
CAS Registry Number
90-31-3
SMILES
CC1=NN(c2cccc(Cl)c2)C(=O)C1
InChI Key
RIOMUJXIGYZENC-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3
Names and Synonyms
- 1-(3-Chlorophenyl)-3-Methyl-5-Pyrazolone Synonym
- 3H-Pyrazol-3-one, 2-(3-chlorophenyl)-2,4-dihydro-5-methyl- Synonym
- 2-Pyrazolin-5-one, 1-(m-chlorophenyl)-3-methyl- Synonym
- 2-(3-Chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one Synonym
- 1-(m-Chlorophenyl)-3-methyl-5-pyrazolone Synonym
- 1-(3-Chlorophenyl)-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(3′-chlorophenyl)-2-pyrazolin-5-one Synonym
- 1-(3′-Chlorophenyl)-3-methyl-2-pyrazolin-5-one Synonym
- NSC 166399 Synonym
- 1-(3-Chlorophenyl)-3-methyl-2-pyrazolin-5-one Synonym
- 1-(3-Chlorophenyl)-3-methyl-4,5-dihydropyrazole-5-one Synonym
- 1-(3-Chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one Synonym
- 2-(3-Chlorophenyl)-5-methyl-4H-pyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.65 g/mol | CAS Common Chemistry |
| 208.64799999999997 g/mol | RDKit | |
| 208.648 g/mol | RDKit | |
| 208.645 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIOMUJXIGYZENC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-127.5 °C | CAS Common Chemistry |
| Name | 1-(3-Chlorophenyl)-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 2.4526000000000003 | RDKit |
| 2.4526 | RDKit | |
| Molar Refractivity | 56.66400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 208.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 208.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClN2O.
