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3H-Pyrazol-3-One, 1,2-Dihydro-1,5-Dimethyl-4-[(1-Methylethyl)Amino]-2-Phenyl-, Hydrochloride (1:1)
CAS: 18342-39-7 | C14H20ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18342-39-7
Molecular Formula:
C14H20ClN3O
Molecular Mass:
281.79 g/mol
Names and Synonyms:
3H-Pyrazol-3-One, 1,2-Dihydro-1,5-Dimethyl-4-[(1-Methylethyl)Amino]-2-Phenyl-, Hydrochloride (1:1)
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, hydrochloride (1:1)
Antipyrine, 4-(isopropylamino)-, monohydrochloride
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, monohydrochloride
Isopyrine hydrochloride
Identifiers:
SMILES:
Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C.Cl
InChI:
InChI=1S/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.79 g/mol | CAS Common Chemistry |
| 281.787 g/mol | RDKit | |
| 281.12948994 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1C(NC(C)C)=C(N(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WJPVTNJDDFIBKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.96 Ų | RDKit |
| LogP | 2.726520000000001 | RDKit |
| Molar Refractivity | 81.75370000000004 | RDKit |
