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Molecule
3-Methyl-1-Phenyl-1H-Pyrazole
CAS: 1128-54-7 · C10H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1128-54-7
- Molecular Formula
- C10H10N2
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
1128-54-7
SMILES
Cc1ccn(-c2ccccc2)n1
InChI Key
RJXLUGSJEMSDPK-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3
Names and Synonyms
- 3-Methyl-1-Phenyl-1H-Pyrazole Synonym
- 1H-Pyrazole, 3-methyl-1-phenyl- Synonym
- Pyrazole, 3-methyl-1-phenyl- Synonym
- 3-Methyl-1-phenyl-1H-pyrazole Synonym
- 3-Methyl-1-phenylpyrazole Synonym
- 1-Phenyl-3-methylpyrazole Synonym
- NSC 163372 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 | |
| 159.212 g/mol | chempirical lib | |
| Boiling Point | 255 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(C=CN1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJXLUGSJEMSDPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 3-Methyl-1-phenyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.18072 | RDKit |
| 2.1807 | RDKit | |
| Molar Refractivity | 48.30100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 158.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
