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Molecule
5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-1H-Pyrazole-3-Carbonitrile
CAS: 120068-79-3 · C11H5Cl2F3N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120068-79-3
- Molecular Formula
- C11H5Cl2F3N4
- Molecular Mass
- 321.09 g/mol
Identifiers
CAS Registry Number
120068-79-3
SMILES
N#Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChI Key
QPZYPAMYHBOUTC-UHFFFAOYSA-N
InChI
InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
Names and Synonyms
- 5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-1H-Pyrazole-3-Carbonitrile Systematic Name
- 1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- Synonym
- 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile Synonym
- 5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole Synonym
- 5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyanopyrazole Synonym
- 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-5-aminopyrazole Synonym
- 5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole Synonym
- Fipronil-detrifluoromethylsulfinyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.09 g/mol | CAS Common Chemistry |
| 321.089 g/mol | RDKit | |
| 322.091 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NN(C(N)=C1)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QPZYPAMYHBOUTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-141 °C | CAS Common Chemistry |
| Name | 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| 62.05 Ų | chempirical lib | |
| LogP | 3.6517800000000005 | RDKit |
| 3.6518 | RDKit | |
| Molar Refractivity | 67.7134 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 319.98433618 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 321.09 g/mol. Edit any field — others recompute live.
