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Molecule
1,3-Diphenyl-1H-Pyrazol-5-Amine
CAS: 5356-71-8 · C15H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5356-71-8
- Molecular Formula
- C15H13N3
- Molecular Mass
- 235.29 g/mol
Identifiers
CAS Registry Number
5356-71-8
SMILES
Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChI Key
SXOFMEWDEKEVJU-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N3/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-11H,16H2
Names and Synonyms
- 1,3-Diphenyl-1H-Pyrazol-5-Amine Synonym
- 1H-Pyrazol-5-amine, 1,3-diphenyl- Synonym
- Pyrazole, 5-amino-1,3-diphenyl- Synonym
- 1,3-Diphenyl-1H-pyrazol-5-amine Synonym
- 5-Amino-1,3-diphenylpyrazole Synonym
- 1,3-Diphenyl-5-aminopyrazole Synonym
- 2,5-Diphenylpyrazol-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.29 g/mol | CAS Common Chemistry |
| 235.29000000000002 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=C(N)N1C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N3/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-11H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXOFMEWDEKEVJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 1,3-Diphenyl-1H-pyrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.839999999999996 Ų | RDKit |
| 43.84 Ų | RDKit | |
| 41.39 Ų | chempirical lib | |
| LogP | 3.121500000000002 | RDKit |
| 3.1215 | RDKit | |
| Molar Refractivity | 73.41240000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 235.29 g/mol. Edit any field — others recompute live.
