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Molecule
3H-Pyrazol-3-One, 4-Amino-1,2-Dihydro-1,5-Dimethyl-2-Phenyl-, Hydrochloride (1:1)
CAS: 22198-72-7 · C11H14ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22198-72-7
- Molecular Formula
- C11H14ClN3O
- Molecular Mass
- 239.71 g/mol
Identifiers
CAS Registry Number
22198-72-7
SMILES
Cc1c(N)c(=O)n(-c2ccccc2)n1C.Cl
InChI Key
UZSCVCWALGRUTR-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H
Names and Synonyms
- 3H-Pyrazol-3-One, 4-Amino-1,2-Dihydro-1,5-Dimethyl-2-Phenyl-, Hydrochloride (1:1) Systematic Name
- 3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, hydrochloride (1:1) Synonym
- Antipyrine, 4-amino-, monohydrochloride Synonym
- 3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, monohydrochloride Synonym
- 4-Aminoantipyrine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.71 g/mol | CAS Common Chemistry |
| 239.70600000000002 g/mol | RDKit | |
| 239.706 g/mol | RDKit | |
| 239.703 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C(N)=C(N(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UZSCVCWALGRUTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C | CAS Common Chemistry |
| Name | 3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.48842 | RDKit |
| 1.4884 | RDKit | |
| Molar Refractivity | 67.40740000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 239.082539748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
|---|
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 = 239.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClN3O.
