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Molecule
3-(2-Thienyl)-1H-Pyrazole
CAS: 19933-24-5 · C7H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19933-24-5
- Molecular Formula
- C7H6N2S
- Molecular Mass
- 150.21 g/mol
Identifiers
CAS Registry Number
19933-24-5
SMILES
c1csc(-c2cc[nH]n2)c1
InChI Key
TVNDPZYOQCCHTJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9)
Names and Synonyms
- 3-(2-Thienyl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 3-(2-thienyl)- Synonym
- 3-(2-Thienyl)-1H-pyrazole Synonym
- 3-(2-Thienyl)pyrazole Synonym
- 3-Thiophen-2-yl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.21 g/mol | CAS Common Chemistry |
| 150.206 g/mol | RDKit | |
| 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 |
| 2.1382 | RDKit | |
| Molar Refractivity | 41.900700000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.025169192 g/mol | RDKit |
| Boiling Point | 120-124 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2S.
