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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
Names and Synonyms:
N-(2-Chloro-4-Pyrimidinyl)-N,2,3-Trimethyl-2H-Indazol-6-Amine
2H-Indazol-6-amine, N-(2-chloro-4-pyrimidinyl)-N,2,3-trimethyl-
N-(2-Chloro-4-pyrimidinyl)-N,2,3-trimethyl-2H-indazol-6-amine
N-(2-Chloropyrimidin-4-yl)-N-methyl-2,3-dimethyl-2H-indazol-6-amine
N-(2-Chloropyrimidin-4-yl)-N,2,3-trimethyl-2H-indazol-6-amine
N-(2-Chloropyrimidin-4-yl)-N-methyl-2,3-Methyl-2H-indazol-6-amine
Identifiers:
SMILES:
Cc1c2ccc(N(C)c3ccnc(Cl)n3)cc2nn1C
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
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 | 287.75 g/mol | CAS Common Chemistry |
| 287.754 g/mol | RDKit | |
| 287.093773128 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 46.84 Ų | RDKit |
| LogP | 3.09302 | RDKit |
| Molar Refractivity | 80.55600000000003 | RDKit |
