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Molecule
1-Naphthalenyl(1-Pentyl-1H-Indazol-3-Yl)Methanone
CAS: 1364933-55-0 · C23H22N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1364933-55-0
- Molecular Formula
- C23H22N2O
- Molecular Mass
- 342.44 g/mol
Identifiers
CAS Registry Number
1364933-55-0
SMILES
CCCCCn1nc(C(=O)c2cccc3ccccc23)c2ccccc21
InChI Key
VAKGBPSFDNTMDJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H22N2O/c1-2-3-8-16-25-21-15-7-6-13-20(21)22(24-25)23(26)19-14-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3
Names and Synonyms
- 1-Naphthalenyl(1-Pentyl-1H-Indazol-3-Yl)Methanone Systematic Name
- Methanone, 1-naphthalenyl(1-pentyl-1H-indazol-3-yl)- Synonym
- 1-Naphthalenyl(1-pentyl-1H-indazol-3-yl)methanone Synonym
- THJ 018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.44 g/mol | CAS Common Chemistry |
| 342.4420000000001 g/mol | RDKit | |
| 342.442 g/mol | RDKit | |
| 343.45 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=NN(C=2C=CC=CC12)CCCCC)C3=CC=CC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22N2O/c1-2-3-8-16-25-21-15-7-6-13-20(21)22(24-25)23(26)19-14-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VAKGBPSFDNTMDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenyl(1-pentyl-1H-indazol-3-yl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 5.610700000000005 | RDKit |
| 5.6107 | RDKit | |
| Molar Refractivity | 106.63850000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| Exact Mass | 342.17321332399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 342.44 g/mol. Edit any field — others recompute live.
