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Molecule
3-(Difluoromethyl)-1-Methyl-1H-Pyrazole-4-Carboxylic Acid
CAS: 176969-34-9 · C6H6F2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 176969-34-9
- Molecular Formula
- C6H6F2N2O2
- Molecular Mass
- 176.12 g/mol
Identifiers
CAS Registry Number
176969-34-9
SMILES
Cn1cc(C(=O)O)c(C(F)F)n1
InChI Key
RLOHOBNEYHBZID-UHFFFAOYSA-N
InChI
InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
Names and Synonyms
- 3-(Difluoromethyl)-1-Methyl-1H-Pyrazole-4-Carboxylic Acid Synonym
- 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl- Synonym
- 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid Synonym
- 3-Difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid Synonym
- 3-Difluoromethyl-1-methylpyrazole-4-carboxylic acid Synonym
- 3-Difluoromethyl-1-methyl-1H-pyrazol-4-carboxylic acid Synonym
- 1-Methyl-3-(difluoromethyl)pyrazole-4-carboxylic acid Synonym
- 3-(Difluoromethyl)-1-methyl-7H-pyrazole-4-carboxylic acid Synonym
- 1-Methyl-3-(difluoromethyl)-1H-pyrazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.12 g/mol | CAS Common Chemistry |
| 176.12199999999996 g/mol | RDKit | |
| 176.122 g/mol | RDKit | |
| 177.13 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(N=C1C(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RLOHOBNEYHBZID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 1.0559 | RDKit |
| Molar Refractivity | 35.1243 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 176.039733872 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 |
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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 = 176.12 g/mol. Edit any field — others recompute live.
