Back to Search
Molecule
5-Amino-1-(4-Fluorophenyl)-1H-Pyrazole-4-Carbonitrile
CAS: 51516-70-2 · C10H7FN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51516-70-2
- Molecular Formula
- C10H7FN4
- Molecular Mass
- 202.19 g/mol
Identifiers
CAS Registry Number
51516-70-2
SMILES
N#Cc1cnn(-c2ccc(F)cc2)c1N
InChI Key
SZEJYPAPBGNEMH-UHFFFAOYSA-N
InChI
InChI=1S/C10H7FN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
Names and Synonyms
- 5-Amino-1-(4-Fluorophenyl)-1H-Pyrazole-4-Carbonitrile Systematic Name
- 1H-Pyrazole-4-carbonitrile, 5-amino-1-(4-fluorophenyl)- Synonym
- 5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.19 g/mol | CAS Common Chemistry |
| 202.19199999999998 g/mol | RDKit | |
| 202.192 g/mol | RDKit | |
| 203.2 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=NN(C2=CC=C(F)C=C2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H7FN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SZEJYPAPBGNEMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| 62.38 Ų | chempirical lib | |
| LogP | 1.46528 | RDKit |
| 1.4653 | RDKit | |
| Molar Refractivity | 52.64940000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.065474444 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 = 202.19 g/mol. Edit any field — others recompute live.
