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Molecule
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
Identifiers
CAS Registry Number
934-48-5
SMILES
Cc1cc(C)n(C(=N)O)n1
InChI Key
AKRDSDDYNMVKCX-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
Names and Synonyms
- 3,5-Dimethyl-1H-Pyrazole-1-Carboxamide Synonym
- 1H-Pyrazole-1-carboxamide, 3,5-dimethyl- Synonym
- Pyrazole-1-carboxamide, 3,5-dimethyl- Synonym
- 3,5-Dimethyl-1H-pyrazole-1-carboxamide Synonym
- 3,5-Dimethylpyrazole-1-carboxamide Synonym
- 1-Carbamido-3,5-dimethylpyrazole Synonym
- 1-Carbamoyl-3,5-dimethylpyrazole Synonym
- 3,5-Dimethyl-1-carbamidopyrazole Synonym
- NSC 51106 Synonym
- NSC 56168 Synonym
- NSC 70738 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.16 g/mol | CAS Common Chemistry |
| 139.158 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 | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 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 | |
| Molar Refractivity | 37.4545 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 139.074561908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 139.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O.
