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Molecule
3-Methyl-5-Phenylpyrazole
CAS: 3347-62-4 · C10H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3347-62-4
- Molecular Formula
- C10H10N2
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
3347-62-4
SMILES
Cc1cc(-c2ccccc2)n[nH]1
InChI Key
QHRSESMSOJZMCO-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
Names and Synonyms
- 3-Methyl-5-Phenylpyrazole Synonym
- 1H-Pyrazole, 3-methyl-5-phenyl- Synonym
- Pyrazole, 3-methyl-5-phenyl- Synonym
- Pyrazole, 3(or 5)-methyl-5(or 3)-phenyl- Synonym
- 3-Methyl-5-phenyl-1H-pyrazole Synonym
- 3-Methyl-5-phenylpyrazole Synonym
- Phemerazole Synonym
- 5-Methyl-3-phenylpyrazole Synonym
- Femerazol Synonym
- 3-Phenyl-5-methylpyrazole Synonym
- NSC 78454 Synonym
- 5-Methyl-3-phenyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.204 g/mol | RDKit | |
| Canonical SMILES | N=1NC(=CC1C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QHRSESMSOJZMCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 3-Methyl-5-phenylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.3851199999999997 | RDKit |
| 2.3851 | RDKit | |
| Molar Refractivity | 48.76070000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 158.08439832 g/mol | RDKit |
| Boiling Point | 180-195 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2.
