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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
Loading 3D structure...
Basic Information
CAS Registry Number:
22198-72-7
Molecular Formula:
C11H14ClN3O
Molecular Mass:
239.71 g/mol
Names and Synonyms:
3H-Pyrazol-3-One, 4-Amino-1,2-Dihydro-1,5-Dimethyl-2-Phenyl-, Hydrochloride (1:1)
3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, hydrochloride (1:1)
Antipyrine, 4-amino-, monohydrochloride
3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-, monohydrochloride
4-Aminoantipyrine hydrochloride
Identifiers:
SMILES:
Cc1c(N)c(=O)n(-c2ccccc2)n1C.Cl
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
Key Properties
Melting Point
201 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.71 g/mol | CAS Common Chemistry |
| 239.70600000000002 g/mol | RDKit | |
| 239.082539748 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.95 Ų | RDKit |
| LogP | 1.48842 | RDKit |
| Molar Refractivity | 67.40740000000001 | RDKit |
