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3-Methyl-1-Phenyl-1H-Pyrazole
CAS: 1128-54-7 | C10H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1128-54-7
Molecular Formula:
C10H10N2
Molecular Mass:
158.20 g/mol
Names and Synonyms:
3-Methyl-1-Phenyl-1H-Pyrazole
1H-Pyrazole, 3-methyl-1-phenyl-
Pyrazole, 3-methyl-1-phenyl-
3-Methyl-1-phenyl-1H-pyrazole
3-Methyl-1-phenylpyrazole
1-Phenyl-3-methylpyrazole
NSC 163372
Identifiers:
SMILES:
Cc1ccn(-c2ccccc2)n1
InChI:
InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3
Key Properties
Boiling Point
255 °C
CAS Common Chemistry
Melting Point
37 °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 | 158.20 g/mol | CAS Common Chemistry |
| 158.204 g/mol | RDKit | |
| 158.08439832 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 48.30100000000002 | RDKit |
