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Molecule
Osu-03012
CAS: 742112-33-0 · C26H19F3N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 742112-33-0
- Molecular Formula
- C26H19F3N4O
- Molecular Mass
- 460.46 g/mol
Identifiers
CAS Registry Number
742112-33-0
SMILES
NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChI Key
YULUCECVQOCQFQ-UHFFFAOYSA-N
InChI
InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
Names and Synonyms
- Osu-03012 Synonym
- Acetamide, 2-amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]- Synonym
- 2-Amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]acetamide Synonym
- OSU 03012 Synonym
- AR 12 Synonym
- AR 12 (pharmaceutical) Synonym
- 2-Amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.46 g/mol | CAS Common Chemistry |
| 460.4590000000001 g/mol | RDKit | |
| 460.459 g/mol | RDKit | |
| 463.483 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/OSU-03012 | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)N2N=C(C=C2C=3C=CC4=C(C=CC=5C=CC=CC54)C3)C(F)(F)F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34) | CAS Common Chemistry |
| InChI Key | InChIKey=YULUCECVQOCQFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 72.94 Ų | RDKit |
| 79.48 Ų | chempirical lib | |
| LogP | 5.761700000000004 | RDKit |
| 5.7617 | RDKit | |
| Molar Refractivity | 126.69809999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 460.15109588800004 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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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 = 460.46 g/mol. Edit any field — others recompute live.
