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Molecule
4-Acetylaminoantipyrine
CAS: 83-15-8 · C13H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-15-8
- Molecular Formula
- C13H15N3O2
- Molecular Mass
- 245.28 g/mol
Identifiers
CAS Registry Number
83-15-8
SMILES
CC(O)=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChI Key
OIAGWXKSCXPNNZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
Names and Synonyms
- 4-Acetylaminoantipyrine Synonym
- Acetamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- Synonym
- Acetamide, N-antipyrinyl- Synonym
- Antipyrine, 4-acetamido- Synonym
- N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide Synonym
- 4-Acetamidoantipyrine Synonym
- N-Acetyl-4-aminoantipyrine Synonym
- 4-Acetylaminoantipyrine Synonym
- Acetylaminoantipyrine Synonym
- 4-Acetoaminoantipyrine Synonym
- 4-Acetylaminophenazone Synonym
- N-Antipyrinylacetamide Synonym
- 4-Acetaminoantipyrine Synonym
- N-Acetyl-4-aminophenazone Synonym
- 4-(N-Acetylamino)antipyrine Synonym
- 4-Acetamido-2,3-dimethyl-1-phenylpyrazol-5-one Synonym
- NSC 331807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.28 g/mol | CAS Common Chemistry |
| 245.282 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=O)N(C=2C=CC=CC2)N(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C | CAS Common Chemistry |
| Name | 4-Acetylaminoantipyrine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.52 Ų | RDKit |
| LogP | 2.09232 | RDKit |
| 2.0923 | RDKit | |
| Molar Refractivity | 71.14480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 245.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 245.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15N3O2.
