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3,4-Dimethylpyrazole Phosphate
CAS: 202842-98-6 | C5H11N2O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202842-98-6
Molecular Formula:
C5H11N2O4P
Molecular Mass:
194.13 g/mol
Names and Synonyms:
3,4-Dimethylpyrazole Phosphate
1H-Pyrazole, 3,4-dimethyl-, phosphate (1:1)
3,4-Dimethylpyrazole phosphate
Entec
DMPP
DMPP (nitrification inhibitor)
3,4-Dimethyl-1H-pyrazole phosphate
3,4-Dimethyl-1H-pyrazolium dihydrogen phosphate
Identifiers:
SMILES:
Cc1c[nH]nc1C.O=P(O)(O)O
InChI:
InChI=1S/C5H8N2.H3O4P/c1-4-3-6-7-5(4)2;1-5(2,3)4/h3H,1-2H3,(H,6,7);(H3,1,2,3,4)
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 | 194.13 g/mol | CAS Common Chemistry |
| 194.127 g/mol | RDKit | |
| 194.045643462 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N=1NC=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2.H3O4P/c1-4-3-6-7-5(4)2;1-5(2,3)4/h3H,1-2H3,(H,6,7);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=LXKCHCXZBPLTAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethylpyrazole phosphate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.44000000000001 Ų | RDKit |
| LogP | 0.0979399999999998 | RDKit |
| Molar Refractivity | 42.32460000000001 | RDKit |
