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Molecule
4-Amino-1-Methyl-3-Propyl-1H-Pyrazole-5-Carboxamide
CAS: 139756-02-8 · C8H14N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139756-02-8
- Molecular Formula
- C8H14N4O
- Molecular Mass
- 182.23 g/mol
Identifiers
CAS Registry Number
139756-02-8
SMILES
CCCc1nn(C)c(C(N)=O)c1N
InChI Key
PZMXDLWWQHYXGY-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)
Names and Synonyms
- 4-Amino-1-Methyl-3-Propyl-1H-Pyrazole-5-Carboxamide Systematic Name
- 1H-Pyrazole-5-carboxamide, 4-amino-1-methyl-3-propyl- Synonym
- 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide Synonym
- 4-Amino-1-methyl-3-propylpyrazole-5-carboxamide Synonym
- 4-Amino-2-methyl-5-propyl-2H-pyrazole-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.23 g/mol | CAS Common Chemistry |
| 182.22699999999998 g/mol | RDKit | |
| 182.227 g/mol | RDKit | |
| 183.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=C(N)C(=NN1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PZMXDLWWQHYXGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.93 Ų | RDKit |
| 93.47 Ų | chempirical lib | |
| LogP | 0.05370000000000025 | RDKit |
| 0.0537 | RDKit | |
| Molar Refractivity | 50.13330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 182.116761068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 182.23 g/mol. Edit any field — others recompute live.
