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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
Names and Synonyms:
1-Methyl-4-Nitro-3-Propyl-1H-Pyrazole-5-Carboxamide
1H-Pyrazole-5-carboxamide, 1-methyl-4-nitro-3-propyl-
1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide
1-Methyl-4-nitro-3-propylpyrazole-5-carboxamide
2-Methyl-4-nitro-5-propylpyrazole-3-carboxamide
Identifiers:
SMILES:
CCCc1nn(C)c(C(N)=O)c1[N+](=O)[O-]
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)
Key Properties
Melting Point
141-143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.21 g/mol | CAS Common Chemistry |
| 212.20899999999997 g/mol | RDKit | |
| 212.090940244 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.05000000000001 Ų | RDKit |
| LogP | 0.37970000000000026 | RDKit |
| Molar Refractivity | 52.37530000000001 | RDKit |
