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Molecule
3,5-Dimethyl-1-Phenylpyrazole
CAS: 1131-16-4 · C11H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1131-16-4
- Molecular Formula
- C11H12N2
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
1131-16-4
SMILES
Cc1cc(C)n(-c2ccccc2)n1
InChI Key
ULPMPUPEFBDQQA-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
Names and Synonyms
- 3,5-Dimethyl-1-Phenylpyrazole Systematic Name
- 1H-Pyrazole, 3,5-dimethyl-1-phenyl- Synonym
- Pyrazole, 3,5-dimethyl-1-phenyl- Synonym
- 3,5-Dimethyl-1-phenyl-1H-pyrazole Synonym
- 3,5-Dimethyl-1-phenylpyrazole Synonym
- 1-Phenyl-3,5-dimethylpyrazole Synonym
- 3,5-Dimethyl-N-phenylpyrazole Synonym
- 1-Phenyl-3,5-dimethyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.23100000000002 g/mol | RDKit | |
| 172.231 g/mol | RDKit | |
| 173.239 g/mol | chempirical lib | |
| Boiling Point | 273 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(C=C(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULPMPUPEFBDQQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-1-phenylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.48914 | RDKit |
| 2.4891 | RDKit | |
| Molar Refractivity | 53.03800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 172.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2.
