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Molecule
Eltrombopag
CAS: 496775-61-2 · C25H22N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496775-61-2
- Molecular Formula
- C25H22N4O4
- Molecular Mass
- 442.48 g/mol
Identifiers
CAS Registry Number
496775-61-2
SMILES
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=NNc1cccc(-c2cccc(C(=O)O)c2)c1O
InChI Key
XDXWLKQMMKQXPV-QYQHSDTDSA-N
InChI
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-
Names and Synonyms
- Eltrombopag Common Name
- [1,1′-Biphenyl]-3-carboxylic acid, 3′-[(2Z)-2-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2′-hydroxy- Synonym
- [1,1′-Biphenyl]-3-carboxylic acid, 3′-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2′-hydroxy- Synonym
- 3′-[(2Z)-2-[1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2′-hydroxy[1,1′-biphenyl]-3-carboxylic acid Synonym
- Eltrombopag Synonym
- SB 497115 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.48 g/mol | CAS Common Chemistry |
| 442.47500000000014 g/mol | RDKit | |
| 442.475 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)C=2C=CC=C(NN=C3C(=O)N(N=C3C)C4=CC=C(C(=C4)C)C)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- | CAS Common Chemistry |
| InChI Key | InChIKey=XDXWLKQMMKQXPV-QYQHSDTDSA-N | CAS Common Chemistry |
| Name | Eltrombopag | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.59 Ų | RDKit |
| 114.36 Ų | chempirical lib | |
| LogP | 4.564840000000005 | RDKit |
| 4.5648 | RDKit | |
| Molar Refractivity | 128.07080000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.12 | RDKit |
| Exact Mass | 442.16410518399994 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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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 = 442.48 g/mol. Edit any field — others recompute live.
