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3-Amino-1H-Pyrazole-4-Carboxylic Acid
CAS: 41680-34-6 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41680-34-6
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999998 g/mol
Names and Synonyms:
3-Amino-1H-Pyrazole-4-Carboxylic Acid
NSC 89246
3-Aminopyrazole-4-carboxylic acid
3-Amino-4-carboxypyrazole
3-Amino-1H-pyrazole-4-carboxylic acid
1H-Pyrazole-4-carboxylic acid, 3-amino-
Identifiers:
SMILES:
N=c1[nH][nH]cc1C(=O)O
InChI:
InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CNN=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=KMRVTZLKQPFHFS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Amino-1H-pyrazole-4-carboxylic acid None | Legacy Database |
| LogP | -0.4795300000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 92.73 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.9574 | RDKit |
