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Molecule
1-Methyl-3-Propyl-1H-Pyrazole-5-Carboxylic Acid
CAS: 139755-99-0 · C8H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139755-99-0
- Molecular Formula
- C8H12N2O2
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
139755-99-0
SMILES
CCCc1cc(C(=O)O)n(C)n1
InChI Key
KOABFSONXOOIIH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)
Names and Synonyms
- 1-Methyl-3-Propyl-1H-Pyrazole-5-Carboxylic Acid Systematic Name
- 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl- Synonym
- 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid Synonym
- 1-Methyl-3-propylpyrazole-5-carboxylic acid Synonym
- 2-Methyl-5-propyl-2H-pyrazole-3-carboxylic acid Synonym
- 2-Methyl-5-propylpyrazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.19599999999997 g/mol | RDKit | |
| 168.196 g/mol | RDKit | |
| 169.204 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=NN1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KOABFSONXOOIIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-154 °C | CAS Common Chemistry |
| Name | 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 1.0708 | RDKit |
| 0.99 | chempirical lib | |
| Molar Refractivity | 44.16230000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 168.089877624 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 |
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200 ppm
180
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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.
External Resources
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MW = 168.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O2.
