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Molecule
1-Methyl-1H-Pyrazole-4-Carboxaldehyde
CAS: 25016-11-9 · C5H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25016-11-9
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
25016-11-9
SMILES
Cn1cc(C=O)cn1
InChI Key
MYFZXSOYJVWTBL-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
Names and Synonyms
- 1-Methyl-1H-Pyrazole-4-Carboxaldehyde Systematic Name
- 1H-Pyrazole-4-carboxaldehyde, 1-methyl- Synonym
- Pyrazole-4-carboxaldehyde, 1-methyl- Synonym
- 1-Methyl-1H-pyrazole-4-carboxaldehyde Synonym
- 4-Formyl-1-methylpyrazole Synonym
- 1-Methyl-4-pyrazolecarboxaldehyde Synonym
- 1-Methyl-4-formylpyrazole Synonym
- 1-Methyl-1H-pyrazole-4-carbaldehyde Synonym
- 1-Methyl-1H-pyrazol-4-carboxaldehyde Synonym
- 1-Methylpyrazole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999999 g/mol | RDKit | |
| 110.116 g/mol | RDKit | |
| 111.124 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=NN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYFZXSOYJVWTBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrazole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 0.23259999999999992 | RDKit |
| 0.2326 | RDKit | |
| Molar Refractivity | 28.595499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
| Boiling Point | 106-108 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
