Back to Search
Molecule
3-Amino-1-Phenyl-2-Pyrazoline
CAS: 3314-35-0 · C9H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3314-35-0
- Molecular Formula
- C9H11N3
- Molecular Mass
- 161.21 g/mol
Identifiers
CAS Registry Number
3314-35-0
SMILES
N=C1CCN(c2ccccc2)N1
InChI Key
QENUTIJJGGTTPE-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
Names and Synonyms
- 3-Amino-1-Phenyl-2-Pyrazoline Systematic Name
- 1H-Pyrazol-3-amine, 4,5-dihydro-1-phenyl- Synonym
- 2-Pyrazoline, 3-amino-1-phenyl- Synonym
- 4,5-Dihydro-1-phenyl-1H-pyrazol-3-amine Synonym
- 3-Amino-1-phenyl-2-pyrazoline Synonym
- 3-Amino-1-phenylpyrazoline Synonym
- 3-Amino-1-phenyl-4,5-dihydropyrazole Synonym
- NSC 162874 Synonym
- 1-Phenyl-4,5-dihydro-1H-pyrazol-3-amine Synonym
- 2-Phenyl-3,4-dihydropyrazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.21 g/mol | CAS Common Chemistry |
| 161.208 g/mol | RDKit | |
| Canonical SMILES | N1=C(N)CCN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QENUTIJJGGTTPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | 3-Amino-1-phenyl-2-pyrazoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.120000000000005 Ų | RDKit |
| 39.12 Ų | RDKit | |
| LogP | 1.3785699999999999 | RDKit |
| 1.3786 | RDKit | |
| Molar Refractivity | 49.26740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 161.095297352 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
Convert
Quick conversion
MW = 161.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N3.
