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1-Ethyl-1H-Pyrazole-4-Carboxaldehyde
CAS: 304903-10-4 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
304903-10-4
Molecular Formula:
C6H8N2O
Molecular Mass:
124.14 g/mol
Names and Synonyms:
1-Ethyl-1H-Pyrazole-4-Carboxaldehyde
1H-Pyrazole-4-carboxaldehyde, 1-ethyl-
1-Ethyl-1H-pyrazole-4-carboxaldehyde
1-Ethylpyrazole-4-carboxaldehyde
1-Ethylpyrazole-4-carbaldehyde
1-Ethyl-1H-pyrazole-4-carbaldehyde
Identifiers:
SMILES:
CCn1cc(C=O)cn1
InChI:
InChI=1S/C6H8N2O/c1-2-8-4-6(5-9)3-7-8/h3-5H,2H2,1H3
Key Properties
Boiling Point
46-48 °C @ Press: 5 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.14299999999999 g/mol | RDKit | |
| 124.063662876 g/mol | RDKit | |
| Boiling Point | 46-48 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=NN(C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c1-2-8-4-6(5-9)3-7-8/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMSDESWKSPAALM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-1H-pyrazole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 0.7154999999999999 | RDKit |
| Molar Refractivity | 33.28849999999999 | RDKit |
