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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
Names and Synonyms:
N-(2-Chloro-4-Pyrimidinyl)-2,3-Dimethyl-2H-Indazol-6-Amine
2H-Indazol-6-amine, N-(2-chloro-4-pyrimidinyl)-2,3-dimethyl-
N-(2-Chloro-4-pyrimidinyl)-2,3-dimethyl-2H-indazol-6-amine
N-(2-Chloropyrimidin-4-yl)-2,3-dimethyl-2H-indazol-6-amine
6-[N-(2-chloropyrimidin-4-yl)amino]-2,3-dimethyl-2H-indazole
N-(2-Chloropyrimidin-4-yl)-2,3-Methyl-2H-indazol-6-amine
Identifiers:
SMILES:
Cc1c2ccc(N=c3ccnc(Cl)[nH]3)cc2nn1C
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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 | 273.73 g/mol | CAS Common Chemistry |
| 273.72700000000003 g/mol | RDKit | |
| 273.078123064 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 74.27170000000001 | RDKit |
