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Molecule
Ibudilast
CAS: 50847-11-5 · C14H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50847-11-5
- Molecular Formula
- C14H18N2O
- Molecular Mass
- 230.31 g/mol
Identifiers
CAS Registry Number
50847-11-5
SMILES
CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChI Key
ZJVFLBOZORBYFE-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
Names and Synonyms
- Ibudilast Synonym
- 1-Propanone, 2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]- Synonym
- Pyrazolo[1,5-a]pyridine, 1-propanone deriv. Synonym
- 2-Methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-1-propanone Synonym
- 2-Isopropyl-3-isobutyrylpyrazolo[1,5-a]pyridine Synonym
- KC 404 Synonym
- Ibudilast Synonym
- Ketas Synonym
- 3-Isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine Synonym
- 1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one Synonym
- AV 411 Synonym
- Pinatos Synonym
- 2-Methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.31 g/mol | CAS Common Chemistry |
| 230.311 g/mol | RDKit | |
| 231.319 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=C2C=CC=CN2N=C1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJVFLBOZORBYFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53.5-54 °C | CAS Common Chemistry |
| Name | Ibudilast | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| 34.37 Ų | RDKit | |
| LogP | 3.296400000000002 | RDKit |
| 3.2964 | RDKit | |
| Molar Refractivity | 68.44950000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 230.141913196 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.
External Resources
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MW = 230.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O.
