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1-Methyl-1H-Pyrazole-4-Carboxaldehyde
CAS: 25016-11-9 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25016-11-9
Molecular Formula:
C5H6N2O
Molecular Weight:
110.11599999999999 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrazole-4-Carboxaldehyde
1-Methylpyrazole-4-carbaldehyde
1-Methyl-1H-pyrazol-4-carboxaldehyde
1-Methyl-1H-pyrazole-4-carbaldehyde
1-Methyl-4-formylpyrazole
1-Methyl-4-pyrazolecarboxaldehyde
4-Formyl-1-methylpyrazole
1-Methyl-1H-pyrazole-4-carboxaldehyde
Pyrazole-4-carboxaldehyde, 1-methyl-
1H-Pyrazole-4-carboxaldehyde, 1-methyl-
Identifiers:
SMILES:
Cn1cc(C=O)cn1
InChI:
InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
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 |
|---|
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 110.11599999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 110.048012812 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 34.89 Ų | RDKit |
| Physical Properties | LogP | 0.23259999999999992 | RDKit |
| molecular_mass | 110.12 g/mol | Legacy Database | |
| cas-boiling-point | 106-108 °C @ Press: 20 Torr | Legacy Database | |
| cas-canonical-smile | O=CC=1C=NN(C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=MYFZXSOYJVWTBL-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Methyl-1H-pyrazole-4-carboxaldehyde | Legacy Database | |
| Molar | Molar Refractivity | 28.595499999999994 | RDKit |
