Back to Search
Molecule
1-Methyl-4-Nitro-3-Propyl-1H-Pyrazole-5-Carboxamide
CAS: 139756-01-7 · C8H12N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 139756-01-7
- Molecular Formula
- C8H12N4O3
- Molecular Mass
- 212.21 g/mol
Identifiers
CAS Registry Number
139756-01-7
SMILES
CCCc1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChI Key
BMLPAJIEDKJHSB-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N4O3/c1-3-4-5-6(12(14)15)7(8(9)13)11(2)10-5/h3-4H2,1-2H3,(H2,9,13)
Names and Synonyms
- 1-Methyl-4-Nitro-3-Propyl-1H-Pyrazole-5-Carboxamide Systematic Name
- 1H-Pyrazole-5-carboxamide, 1-methyl-4-nitro-3-propyl- Synonym
- 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide Synonym
- 1-Methyl-4-nitro-3-propylpyrazole-5-carboxamide Synonym
- 2-Methyl-4-nitro-5-propylpyrazole-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.21 g/mol | CAS Common Chemistry |
| 212.20899999999997 g/mol | RDKit | |
| 212.209 g/mol | RDKit | |
| 213.217 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=C(C(=NN1C)CCC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4O3/c1-3-4-5-6(12(14)15)7(8(9)13)11(2)10-5/h3-4H2,1-2H3,(H2,9,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BMLPAJIEDKJHSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.05000000000001 Ų | RDKit |
| 104.05 Ų | RDKit | |
| 105.75 Ų | chempirical lib | |
| LogP | 0.37970000000000026 | RDKit |
| 0.3797 | RDKit | |
| Molar Refractivity | 52.37530000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 212.090940244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 212.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N4O3.
