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Molecule
4-[4-[[5-(4,5-Dimethyl-2-Nitrophenyl)-2-Furanyl]Methylene]-4,5-Dihydro-3-Methyl-5-Oxo-1H-Pyrazol-1-Yl]Benzoic Acid
CAS: 328968-36-1 · C24H19N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328968-36-1
- Molecular Formula
- C24H19N3O6
- Molecular Mass
- 445.43 g/mol
Identifiers
CAS Registry Number
328968-36-1
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChI Key
HEKJYZZSCQBJGB-UHFFFAOYSA-N
InChI
InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)
Names and Synonyms
- 4-[4-[[5-(4,5-Dimethyl-2-Nitrophenyl)-2-Furanyl]Methylene]-4,5-Dihydro-3-Methyl-5-Oxo-1H-Pyrazol-1-Yl]Benzoic Acid Systematic Name
- Benzoic acid, 4-[4-[[5-(4,5-dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]- Synonym
- 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid Synonym
- C 646 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.43 g/mol | CAS Common Chemistry |
| 445.4310000000002 g/mol | RDKit | |
| 445.431 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)N2N=C(C(=CC=3OC(=CC3)C=4C=C(C(=CC4N(=O)=O)C)C)C2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=HEKJYZZSCQBJGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 126.25000000000001 Ų | RDKit |
| 126.25 Ų | RDKit | |
| 117.27 Ų | chempirical lib | |
| LogP | 4.975940000000004 | RDKit |
| 4.9759 | RDKit | |
| Molar Refractivity | 122.24570000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 445.127385328 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 |
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200 ppm
180
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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 = 445.43 g/mol. Edit any field — others recompute live.
