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NSC 70738
CAS: 934-48-5 | C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-48-5
Molecular Formula:
C6H9N3O
Molecular Weight:
139.158 g/mol
Names and Synonyms:
NSC 70738
3,5-Dimethyl-1H-Pyrazole-1-Carboxamide
1H-Pyrazole-1-carboxamide, 3,5-dimethyl-
Pyrazole-1-carboxamide, 3,5-dimethyl-
3,5-Dimethyl-1H-pyrazole-1-carboxamide
3,5-Dimethylpyrazole-1-carboxamide
1-Carbamido-3,5-dimethylpyrazole
1-Carbamoyl-3,5-dimethylpyrazole
3,5-Dimethyl-1-carbamidopyrazole
NSC 51106
NSC 56168
Identifiers:
SMILES:
Cc1cc(C)n(C(=N)O)n1
InChI:
InChI=1S/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)N1N=C(C=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10) None | Legacy Database |
| cas-inchi-key | InChIKey=AKRDSDDYNMVKCX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107-108 °C None | Legacy Database |
| cas-name | 3,5-Dimethyl-1H-pyrazole-1-carboxamide None | Legacy Database |
| LogP | 0.8408100000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.074561908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.4545 | RDKit |
