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Molecule
3-Amino-1-Phenyl-2-Pyrazolin-5-One
CAS: 4149-06-8 · C9H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4149-06-8
- Molecular Formula
- C9H9N3O
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
4149-06-8
SMILES
N=C1CC(=O)N(c2ccccc2)N1
InChI Key
LPOVZHYARSAVIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
Names and Synonyms
- 3-Amino-1-Phenyl-2-Pyrazolin-5-One Systematic Name
- 3-Amino-1-phenyl-2-pyrazolin-5-one Synonym
- 3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-phenyl- Synonym
- 2-Pyrazolin-5-one, 3-amino-1-phenyl- Synonym
- 5-Amino-2,4-dihydro-2-phenyl-3H-pyrazol-3-one Synonym
- 1-Phenyl-3-amino-5-pyrazolone Synonym
- 3-Amino-1-phenyl-5-pyrazolone Synonym
- 1-Phenyl-3-aminopyrazolin-5-one Synonym
- NSC 3336 Synonym
- 1-Phenyl-3-amino-2-pyrazolin-5-one PAP Synonym
- 3-Amino-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole Synonym
- 3-Amino-1-phenyl-1H-pyrazol-5(4H)-one Synonym
- 3-Amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.191 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(N)C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LPOVZHYARSAVIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3-Amino-1-phenyl-2-pyrazolin-5-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.190000000000005 Ų | RDKit |
| 56.19 Ų | RDKit | |
| LogP | 0.9051699999999998 | RDKit |
| 0.9052 | RDKit | |
| Molar Refractivity | 49.40740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 175.074561908 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 |
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200 ppm
180
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| 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.
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MW = 175.19 g/mol. Edit any field — others recompute live.
