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1-Methyl-1H-Pyrazole
CAS: 930-36-9 | C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
930-36-9
Molecular Formula:
C4H6N2
Molecular Mass:
82.11 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrazole
1H-Pyrazole, 1-methyl-
Pyrazole, 1-methyl-
1-Methyl-1H-pyrazole
1-Methylpyrazole
Identifiers:
SMILES:
Cn1cccn1
InChI:
InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3
Key Properties
Boiling Point
127 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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 | 82.11 g/mol | CAS Common Chemistry |
| 82.10600000000001 g/mol | RDKit | |
| 82.053098192 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.985 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 127 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQFQONCQIQEYPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.4200999999999999 | RDKit |
| Molar Refractivity | 23.20799999999999 | RDKit |
