Back to Search
Molecule
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
Identifiers
CAS Registry Number
18342-39-7
SMILES
Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C.Cl
InChI Key
WJPVTNJDDFIBKU-UHFFFAOYSA-N
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
Names and Synonyms
- 3H-Pyrazol-3-One, 1,2-Dihydro-1,5-Dimethyl-4-[(1-Methylethyl)Amino]-2-Phenyl-, Hydrochloride (1:1) Systematic Name
- 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, hydrochloride (1:1) Synonym
- Antipyrine, 4-(isopropylamino)-, monohydrochloride Synonym
- 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, monohydrochloride Synonym
- Isopyrine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.79 g/mol | CAS Common Chemistry |
| 281.787 g/mol | RDKit | |
| 281.784 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.7265 | RDKit | |
| 2.94 | chempirical lib | |
| Molar Refractivity | 81.75370000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 281.12948994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 281.79 g/mol. Edit any field — others recompute live.
