Back to Search
Molecule
1-Isopropyl-1H-Pyrazole
CAS: 18952-87-9 · C6H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18952-87-9
- Molecular Formula
- C6H10N2
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
18952-87-9
SMILES
CC(C)n1cccn1
InChI Key
ANMVTDVBEDVFRB-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2/c1-6(2)8-5-3-4-7-8/h3-6H,1-2H3
Names and Synonyms
- 1-Isopropyl-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 1-(1-methylethyl)- Synonym
- Pyrazole, 1-isopropyl- Synonym
- 1-(1-Methylethyl)-1H-pyrazole Synonym
- 1-Isopropylpyrazole Synonym
- 1-Isopropyl-1H-pyrazole Synonym
- 1-Propan-2-ylpyrazole Synonym
- 1-(Propan-2-yl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.15999999999998 g/mol | RDKit | |
| 111.168 g/mol | chempirical lib | |
| Boiling Point | 141-145 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CN1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2/c1-6(2)8-5-3-4-7-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANMVTDVBEDVFRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isopropyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.464 | RDKit |
| Molar Refractivity | 32.61199999999999 cm³/mol | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 110.08439831999999 g/mol | RDKit |
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
Convert
Quick conversion
MW = 110.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2.
