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Molecule
N-(2-Chloro-4-Pyrimidinyl)-N,2,3-Trimethyl-2H-Indazol-6-Amine
CAS: 444731-75-3 · C14H14ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 444731-75-3
- Molecular Formula
- C14H14ClN5
- Molecular Mass
- 287.75 g/mol
Identifiers
CAS Registry Number
444731-75-3
SMILES
Cc1c2ccc(N(C)c3ccnc(Cl)n3)cc2nn1C
InChI Key
DVGMRZQSSNNTFY-UHFFFAOYSA-N
InChI
InChI=1S/C14H14ClN5/c1-9-11-5-4-10(8-12(11)18-20(9)3)19(2)13-6-7-16-14(15)17-13/h4-8H,1-3H3
Names and Synonyms
- N-(2-Chloro-4-Pyrimidinyl)-N,2,3-Trimethyl-2H-Indazol-6-Amine Systematic Name
- 2H-Indazol-6-amine, N-(2-chloro-4-pyrimidinyl)-N,2,3-trimethyl- Synonym
- N-(2-Chloro-4-pyrimidinyl)-N,2,3-trimethyl-2H-indazol-6-amine Synonym
- N-(2-Chloropyrimidin-4-yl)-N-methyl-2,3-dimethyl-2H-indazol-6-amine Synonym
- N-(2-Chloropyrimidin-4-yl)-N,2,3-trimethyl-2H-indazol-6-amine Synonym
- N-(2-Chloropyrimidin-4-yl)-N-methyl-2,3-Methyl-2H-indazol-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.75 g/mol | CAS Common Chemistry |
| 287.754 g/mol | RDKit | |
| 287.751 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CC(=N1)N(C=2C=CC=3C(=NN(C3C)C)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClN5/c1-9-11-5-4-10(8-12(11)18-20(9)3)19(2)13-6-7-16-14(15)17-13/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVGMRZQSSNNTFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Chloro-4-pyrimidinyl)-N,2,3-trimethyl-2H-indazol-6-amine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 46.84 Ų | RDKit |
| 43.1 Ų | chempirical lib | |
| LogP | 3.09302 | RDKit |
| 3.093 | RDKit | |
| Molar Refractivity | 80.55600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 287.093773128 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 |
|---|
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 = 287.75 g/mol. Edit any field — others recompute live.
