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1-(4-Cyanobutyl)-N-(1-Methyl-1-Phenylethyl)-1H-Indazole-3-Carboxamide
CAS: 1631074-54-8 | C22H24N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1631074-54-8
Molecular Formula:
C22H24N4O
Molecular Mass:
360.46 g/mol
Names and Synonyms:
1-(4-Cyanobutyl)-N-(1-Methyl-1-Phenylethyl)-1H-Indazole-3-Carboxamide
1H-Indazole-3-carboxamide, 1-(4-cyanobutyl)-N-(1-methyl-1-phenylethyl)-
1-(4-Cyanobutyl)-N-(1-methyl-1-phenylethyl)-1H-indazole-3-carboxamide
Identifiers:
SMILES:
CC(C)(NC(=O)c1nn(CCCCC#N)c2ccccc12)c1ccccc1
InChI:
InChI=1S/C22H24N4O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,16H2,1-2H3,(H,24,27)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.46 g/mol | CAS Common Chemistry |
| 360.461 g/mol | RDKit | |
| 360.195011388 g/mol | RDKit | |
| Canonical SMILES | N#CCCCCN1N=C(C(=O)NC(C=2C=CC=CC2)(C)C)C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N4O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,16H2,1-2H3,(H,24,27) | CAS Common Chemistry |
| InChI Key | InChIKey=JGTSOWOPISVAHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Cyanobutyl)-N-(1-methyl-1-phenylethyl)-1H-indazole-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.71000000000001 Ų | RDKit |
| LogP | 4.395280000000003 | RDKit |
| Molar Refractivity | 106.13120000000002 | RDKit |
