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3-(2-Thienyl)-1H-Pyrazole
CAS: 19933-24-5 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19933-24-5
Molecular Formula:
C7H6N2S
Molecular Mass:
150.21 g/mol
Names and Synonyms:
3-(2-Thienyl)-1H-Pyrazole
1H-Pyrazole, 3-(2-thienyl)-
3-(2-Thienyl)-1H-pyrazole
3-(2-Thienyl)pyrazole
3-Thiophen-2-yl-1H-pyrazole
Identifiers:
SMILES:
c1csc(-c2cc[nH]n2)c1
InChI:
InChI=1S/C7H6N2S/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9)
Key Properties
Boiling Point
120-124 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
98-99 °C @ Solvent: Ligroine
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 | 150.21 g/mol | CAS Common Chemistry |
| 150.206 g/mol | RDKit | |
| 150.025169192 g/mol | RDKit | |
| Boiling Point | 120-124 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1NC=CC1C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=TVNDPZYOQCCHTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3-(2-Thienyl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.1381999999999994 | RDKit |
| Molar Refractivity | 41.900700000000015 | RDKit |
