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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
Names and Synonyms:
Osu-03012
Acetamide, 2-amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-
2-Amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]acetamide
OSU 03012
AR 12
AR 12 (pharmaceutical)
2-Amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
Identifiers:
SMILES:
NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.46 g/mol | CAS Common Chemistry |
| 460.4590000000001 g/mol | RDKit | |
| 460.15109588800004 g/mol | RDKit | |
| 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 |
| OSU-03012 | CAS Common Chemistry | |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 72.94 Ų | RDKit |
| LogP | 5.761700000000004 | RDKit |
| Molar Refractivity | 126.69809999999998 | RDKit |
