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Molecule
Butanoic Acid, 4-[[4-[7-Chloro-6-(1,1-Dimethylethyl)-3H-Pyrazolo[1,5-B][1,2,4]Triazol-2-Yl]Phenyl]Amino]-4-Oxo-, Tetradecyl Ester
CAS: 152827-98-0 · C32H48ClN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152827-98-0
- Molecular Formula
- C32H48ClN5O3
- Molecular Mass
- 586.22 g/mol
Identifiers
CAS Registry Number
152827-98-0
SMILES
CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)nn3[nH]2)cc1
InChI Key
NDBITMMNYHLKCV-UHFFFAOYSA-N
InChI
InChI=1S/C32H48ClN5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-41-27(40)22-21-26(39)34-25-19-17-24(18-20-25)30-35-31-28(33)29(32(2,3)4)36-38(31)37-30/h17-20H,5-16,21-23H2,1-4H3,(H,34,39)(H,35,37)
Names and Synonyms
- Butanoic Acid, 4-[[4-[7-Chloro-6-(1,1-Dimethylethyl)-3H-Pyrazolo[1,5-B][1,2,4]Triazol-2-Yl]Phenyl]Amino]-4-Oxo-, Tetradecyl Ester Synonym
- Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester Synonym
- Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester Synonym
- 1H-Pyrazolo[1,5-b][1,2,4]triazole, butanoic acid deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 586.22 g/mol | CAS Common Chemistry |
| 586.2210000000001 g/mol | RDKit | |
| 586.221 g/mol | RDKit | |
| 586.218 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCC)CCC(=O)NC=1C=CC(=CC1)C2=NN3N=C(C(Cl)=C3N2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H48ClN5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-41-27(40)22-21-26(39)34-25-19-17-24(18-20-25)30-35-31-28(33)29(32(2,3)4)36-38(31)37-30/h17-20H,5-16,21-23H2,1-4H3,(H,34,39)(H,35,37) | CAS Common Chemistry |
| InChI Key | InChIKey=NDBITMMNYHLKCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.38 Ų | RDKit |
| 104.12 Ų | chempirical lib | |
| LogP | 8.638300000000006 | RDKit |
| 8.6383 | RDKit | |
| Molar Refractivity | 166.3843999999996 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 585.3445680760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 586.22 g/mol. Edit any field — others recompute live.
