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Molecule
3-Amino-1H-Pyrazole-4-Carboxylic Acid
CAS: 41680-34-6 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41680-34-6
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
41680-34-6
SMILES
N=c1[nH][nH]cc1C(=O)O
InChI Key
KMRVTZLKQPFHFS-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
Names and Synonyms
- 3-Amino-1H-Pyrazole-4-Carboxylic Acid Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 3-amino- Synonym
- 3-Amino-1H-pyrazole-4-carboxylic acid Synonym
- 3-Amino-4-carboxypyrazole Synonym
- 3-Aminopyrazole-4-carboxylic acid Synonym
- NSC 89246 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| 128.111 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CNN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=KMRVTZLKQPFHFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.73 Ų | RDKit |
| LogP | -0.4795300000000003 | RDKit |
| -0.4795 | RDKit | |
| Molar Refractivity | 27.9574 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
