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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
Names and Synonyms:
5-Isopropyl-1H-Pyrazole-3-Carboxylic Acid Ethyl Ester
1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-, ethyl ester
5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester
Ethyl 5-isopropyl-1H-pyrazole-3-carboxylate
Ethyl 3-isopropyl-1H-pyrazole-5-carboxylate
3-Isopropyl-1H-pyrazole-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc(C(C)C)[nH]n1
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)
Key Properties
Melting Point
61-63 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.22299999999998 g/mol | RDKit | |
| 182.105527688 g/mol | RDKit | |
| 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 |
| LogP | 1.7098 | RDKit |
| Molar Refractivity | 48.63320000000002 | RDKit |
