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Molecule
Ampyrone
CAS: 83-07-8 · C11H13N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-07-8
- Molecular Formula
- C11H13N3O
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
83-07-8
SMILES
Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChI Key
RLFWWDJHLFCNIJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
Names and Synonyms
- Ampyrone Synonym
- 3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl- Synonym
- Antipyrine, 4-amino- Synonym
- 4-Amino-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one Synonym
- 4-AAP Synonym
- 4-Aminoantipyrine Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-3-pyrazolone Synonym
- 4-Aminophenazone Synonym
- Ampyrone Synonym
- 1-Phenyl-2,3-dimethyl-4-amino-5-pyrazolone Synonym
- Aminoantipyrine Synonym
- 4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one Synonym
- Aminoazophene Synonym
- 4-Amino-1,5-dimethyl-2-phenylpyrazolin-3-one Synonym
- 4-Amino-2,3-dimethyl-1-phenyl-5-pyrazolone Synonym
- 4-Amino-2,3-dimethyl-1-phenylpyrazolin-5-one Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-4-pyrazolin-3-one Synonym
- 4-Amino-1,5-dimethyl-3-oxo-2-phenylpyrazoline Synonym
- Metapirazone Synonym
- Solvapyrin A Synonym
- 4-Amino-1-phenyl-2,3-dimethyl-5-pyrazolone Synonym
- 1,2-Dihydro-1,5-dimethyl-2-phenyl-4-amino-3H-pyrazol-3-one Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one Synonym
- NSC 60242 Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one Synonym
- (2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amine Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one Synonym
- 4-Amino-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3-one Synonym
- 4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazole-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.245 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ampyrone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(N)=C(N(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 4-Aminoantipyrine | CAS Common Chemistry |
| Ampyrone | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.95 Ų | RDKit |
| 58.1 Ų | chempirical lib | |
| LogP | 1.0666200000000003 | RDKit |
| 1.0666 | RDKit | |
| Molar Refractivity | 60.15940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 203.105862036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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
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MW = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N3O.
