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Molecule
N-(2-Chloro-4-Pyrimidinyl)-2,3-Dimethyl-2H-Indazol-6-Amine
CAS: 444731-74-2 · C13H12ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 444731-74-2
- Molecular Formula
- C13H12ClN5
- Molecular Mass
- 273.73 g/mol
Identifiers
CAS Registry Number
444731-74-2
SMILES
Cc1c2ccc(N=c3ccnc(Cl)[nH]3)cc2nn1C
InChI Key
SCUMWVJJSLLWHQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12ClN5/c1-8-10-4-3-9(7-11(10)18-19(8)2)16-12-5-6-15-13(14)17-12/h3-7H,1-2H3,(H,15,16,17)
Names and Synonyms
- N-(2-Chloro-4-Pyrimidinyl)-2,3-Dimethyl-2H-Indazol-6-Amine Systematic Name
- 2H-Indazol-6-amine, N-(2-chloro-4-pyrimidinyl)-2,3-dimethyl- Synonym
- N-(2-Chloro-4-pyrimidinyl)-2,3-dimethyl-2H-indazol-6-amine Synonym
- N-(2-Chloropyrimidin-4-yl)-2,3-dimethyl-2H-indazol-6-amine Synonym
- 6-[N-(2-chloropyrimidin-4-yl)amino]-2,3-dimethyl-2H-indazole Synonym
- N-(2-Chloropyrimidin-4-yl)-2,3-Methyl-2H-indazol-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.73 g/mol | CAS Common Chemistry |
| 273.72700000000003 g/mol | RDKit | |
| 273.727 g/mol | RDKit | |
| 273.724 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CC(=N1)NC=2C=CC=3C(=NN(C3C)C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12ClN5/c1-8-10-4-3-9(7-11(10)18-19(8)2)16-12-5-6-15-13(14)17-12/h3-7H,1-2H3,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SCUMWVJJSLLWHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Chloro-4-pyrimidinyl)-2,3-dimethyl-2H-indazol-6-amine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 2.49062 | RDKit |
| 2.4906 | RDKit | |
| Molar Refractivity | 74.27170000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 273.078123064 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.
External Resources
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MW = 273.73 g/mol. Edit any field — others recompute live.
