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3,5-Dimethyl-1H-Pyrazole-1-Carboxamide
CAS: 934-48-5 | C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-48-5
Molecular Formula:
C6H9N3O
Molecular Mass:
139.16 g/mol
Names and Synonyms:
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
NSC 70738
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)
Key Properties
Melting Point
107-108 °C
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 | 139.16 g/mol | CAS Common Chemistry |
| 139.158 g/mol | RDKit | |
| 139.074561908 g/mol | RDKit | |
| 140.166 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)N1N=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AKRDSDDYNMVKCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-1H-pyrazole-1-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| 1 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| 61.9 Ų | RDKit | |
| 56.26 Ų | chempirical lib | |
| LogP | 0.8408100000000001 | RDKit |
| 0.8408 | RDKit | |
| 0.14 | chempirical lib | |
| Molar Refractivity | 37.4545 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib |
Related Molecules
Other compounds with formula C6H9N3O
