3W1
Summary
| Name: | 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine |
| Formula: | C11 H12 Cl N3 |
| Formal charge: | 0 |
| Formula weight: | 221.686 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine |
| OpenEye OEToolkits | 1.9.2 | [4-[(4-chloranylpyrazol-1-yl)methyl]phenyl]methanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cn(nc1)Cc2ccc(cc2)CN |
| InChI | InChI | 1.03 | InChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2 |
| InChIKey | InChI | 1.03 | XUAZPTUZVDPOEK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(Cn2cc(Cl)cn2)cc1 |
| SMILES | CACTVS | 3.385 | NCc1ccc(Cn2cc(Cl)cn2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CN)Cn2cc(cn2)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CN)Cn2cc(cn2)Cl |
