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Molecule
2-Methylpyrazolo[1,5-A]Pyrimidine-6-Carboxylic Acid
CAS: 739364-95-5 · C8H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 739364-95-5
- Molecular Formula
- C8H7N3O2
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
739364-95-5
SMILES
Cc1cc2ncc(C(=O)O)cn2n1
InChI Key
YHVGUXFUOSJCFJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O2/c1-5-2-7-9-3-6(8(12)13)4-11(7)10-5/h2-4H,1H3,(H,12,13)
Names and Synonyms
- 2-Methylpyrazolo[1,5-A]Pyrimidine-6-Carboxylic Acid Synonym
- Pyrazolo[1,5-a]pyrimidine-6-carboxylic acid, 2-methyl- Synonym
- 2-Methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.163 g/mol | RDKit | |
| 178.171 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NC2=CC(=NN2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O2/c1-5-2-7-9-3-6(8(12)13)4-11(7)10-5/h2-4H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YHVGUXFUOSJCFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.49 Ų | RDKit |
| 73.69 Ų | chempirical lib | |
| LogP | 0.7359199999999999 | RDKit |
| 0.7359 | RDKit | |
| Molar Refractivity | 44.68330000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 177.053826464 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
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MW = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O2.
