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Molecule
1,1-Dimethylethyl 4-[[[[(1,3-Dimethyl-5-Phenoxy-1H-Pyrazol-4-Yl)Methylene]Amino]Oxy]Methyl]Benzoate
CAS: 111812-58-9 · C24H27N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111812-58-9
- Molecular Formula
- C24H27N3O4
- Molecular Mass
- 421.50 g/mol
Identifiers
CAS Registry Number
111812-58-9
SMILES
Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
InChI Key
YYJNOYZRYGDPNH-UHFFFAOYSA-N
InChI
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3
Names and Synonyms
- 1,1-Dimethylethyl 4-[[[[(1,3-Dimethyl-5-Phenoxy-1H-Pyrazol-4-Yl)Methylene]Amino]Oxy]Methyl]Benzoate Systematic Name
- Benzoic acid, 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.50 g/mol | CAS Common Chemistry |
| 421.49700000000024 g/mol | RDKit | |
| 421.497 g/mol | RDKit | |
| 422.505 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)C1=CC=C(C=C1)CON=CC=2C(=NN(C2OC=3C=CC=CC3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYJNOYZRYGDPNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.94000000000001 Ų | RDKit |
| 74.94 Ų | RDKit | |
| 81.48 Ų | chempirical lib | |
| LogP | 5.026820000000005 | RDKit |
| 5.0268 | RDKit | |
| Molar Refractivity | 118.45450000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| Exact Mass | 421.20015634399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| 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.
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MW = 421.50 g/mol. Edit any field — others recompute live.
