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Molecule
4,4′-Bis(1-Phenyl-3-Methyl-5-Pyrazolone)
CAS: 7477-67-0 · C20H18N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7477-67-0
- Molecular Formula
- C20H18N4O2
- Molecular Mass
- 346.39 g/mol
Identifiers
CAS Registry Number
7477-67-0
SMILES
CC1=NN(c2ccccc2)C(=O)C1C1C(=O)N(c2ccccc2)N=C1C
InChI Key
FORCWSNQDMPPOC-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
Names and Synonyms
- 4,4′-Bis(1-Phenyl-3-Methyl-5-Pyrazolone) Systematic Name
- [4,4′-Bi-3H-pyrazole]-3,3′-dione, 2,2′,4,4′-tetrahydro-5,5′-dimethyl-2,2′-diphenyl- Synonym
- [4,4′-Bi-2-pyrazoline]-5,5′-dione, 3,3′-dimethyl-1,1′-diphenyl- Synonym
- 2,2′,4,4′-Tetrahydro-5,5′-dimethyl-2,2′-diphenyl[4,4′-bi-3H-pyrazole]-3,3′-dione Synonym
- 4,4′-Bis(1-phenyl-3-methyl-5-pyrazolone) Synonym
- NSC 37393 Synonym
- NSC 401001 Synonym
- 3-Methyl-4-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.39 g/mol | CAS Common Chemistry |
| 346.39000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1C2C(=O)N(N=C2C)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FORCWSNQDMPPOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(1-phenyl-3-methyl-5-pyrazolone) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.34 Ų | RDKit |
| 64.88 Ų | chempirical lib | |
| LogP | 3.0642000000000014 | RDKit |
| 3.0642 | RDKit | |
| Molar Refractivity | 101.05400000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 346.142975816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 346.39 g/mol. Edit any field — others recompute live.
