Back to Search
Molecule
5-Isopropyl-1H-Pyrazole-3-Carboxylic Acid Ethyl Ester
CAS: 78208-72-7 · C9H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78208-72-7
- Molecular Formula
- C9H14N2O2
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
78208-72-7
SMILES
CCOC(=O)c1cc(C(C)C)[nH]n1
InChI Key
ILTUMWMASHHTOQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-7(6(2)3)10-11-8/h5-6H,4H2,1-3H3,(H,10,11)
Names and Synonyms
- 5-Isopropyl-1H-Pyrazole-3-Carboxylic Acid Ethyl Ester Systematic Name
- 1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-, ethyl ester Synonym
- 5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester Synonym
- Ethyl 5-isopropyl-1H-pyrazole-3-carboxylate Synonym
- Ethyl 3-isopropyl-1H-pyrazole-5-carboxylate Synonym
- 3-Isopropyl-1H-pyrazole-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.22299999999998 g/mol | RDKit | |
| 182.223 g/mol | RDKit | |
| 183.231 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NNC(=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-7(6(2)3)10-11-8/h5-6H,4H2,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ILTUMWMASHHTOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-63 °C | CAS Common Chemistry |
| Name | 5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.980000000000004 Ų | RDKit |
| 54.98 Ų | RDKit | |
| 50.33 Ų | chempirical lib | |
| LogP | 1.7098 | RDKit |
| Molar Refractivity | 48.63320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 182.105527688 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 = 182.22 g/mol. Edit any field — others recompute live.
