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Molecule
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
Identifiers
CAS Registry Number
1631074-54-8
SMILES
CC(C)(NC(=O)c1nn(CCCCC#N)c2ccccc12)c1ccccc1
InChI Key
JGTSOWOPISVAHG-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(4-Cyanobutyl)-N-(1-Methyl-1-Phenylethyl)-1H-Indazole-3-Carboxamide Synonym
- 1H-Indazole-3-carboxamide, 1-(4-cyanobutyl)-N-(1-methyl-1-phenylethyl)- Synonym
- 1-(4-Cyanobutyl)-N-(1-methyl-1-phenylethyl)-1H-indazole-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.46 g/mol | CAS Common Chemistry |
| 360.461 g/mol | RDKit | |
| 361.469 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.71000000000001 Ų | RDKit |
| 70.71 Ų | RDKit | |
| 65.46 Ų | chempirical lib | |
| LogP | 4.395280000000003 | RDKit |
| 4.3953 | RDKit | |
| Molar Refractivity | 106.13120000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 360.195011388 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
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.
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MW = 360.46 g/mol. Edit any field — others recompute live.
