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3-Amino-1-Phenyl-2-Pyrazolin-5-One
CAS: 4149-06-8 | C9H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4149-06-8
Molecular Formula:
C9H9N3O
Molecular Weight:
175.191 g/mol
Names and Synonyms:
3-Amino-1-Phenyl-2-Pyrazolin-5-One
3-Amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
3-Amino-1-phenyl-1H-pyrazol-5(4H)-one
3-Amino-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole
1-Phenyl-3-amino-2-pyrazolin-5-one PAP
NSC 3336
1-Phenyl-3-aminopyrazolin-5-one
3-Amino-1-phenyl-5-pyrazolone
1-Phenyl-3-amino-5-pyrazolone
5-Amino-2,4-dihydro-2-phenyl-3H-pyrazol-3-one
2-Pyrazolin-5-one, 3-amino-1-phenyl-
3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-phenyl-
3-Amino-1-phenyl-2-pyrazolin-5-one
Identifiers:
SMILES:
N=C1CC(=O)N(c2ccccc2)N1
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)
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
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40
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 175.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N(N=C(N)C1)C=2C=CC=CC2 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=LPOVZHYARSAVIZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 218-219 °C @ Solvent: Methanol | Legacy Database | |
| cas-name | 3-Amino-1-phenyl-2-pyrazolin-5-one | Legacy Database | |
| LogP | 0.9051699999999998 | RDKit | |
| Molecular | Molecular Weight | 175.191 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.074561908 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 56.190000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 49.40740000000002 | RDKit |
