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Molecule
1H-Pyrazole-3-Carboxylic Acid, 1-Methyl-, Methyl Ester
CAS: 17827-61-1 · C6H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17827-61-1
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
17827-61-1
SMILES
COC(=O)c1ccn(C)n1
InChI Key
WUUOFOYBXXQAGD-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-8-4-3-5(7-8)6(9)10-2/h3-4H,1-2H3
Names and Synonyms
- 1H-Pyrazole-3-Carboxylic Acid, 1-Methyl-, Methyl Ester Synonym
- 1H-Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester Synonym
- Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester Synonym
- Methyl 1-methyl-1H-pyrazole-3-carboxylate Synonym
- 1-Methyl-1H-Pyrazole-3-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| 141.15 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=NN(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c1-8-4-3-5(7-8)6(9)10-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUUOFOYBXXQAGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| 44.12 Ų | RDKit | |
| LogP | 0.20669999999999988 | RDKit |
| 0.2067 | RDKit | |
| 0.21 | chempirical lib | |
| Molar Refractivity | 34.54749999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 140.058577496 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 1 Torr | CAS Common Chemistry |
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
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MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2.
