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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 Weight:
124.14299999999999 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.14299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7154999999999999 | RDKit |
| molecular_mass | 124.14 g/mol | Legacy Database |
| cas-boiling-point | 46-48 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1C=NN(C1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O/c1-2-8-4-6(5-9)3-7-8/h3-5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UMSDESWKSPAALM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Ethyl-1H-pyrazole-4-carboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.28849999999999 | RDKit |
