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3-Cyclopropyl-1-Phenyl-1H-Pyrazol-5-Amine
CAS: 175137-45-8 | C12H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175137-45-8
Molecular Formula:
C12H13N3
Molecular Mass:
199.26 g/mol
Names and Synonyms:
3-Cyclopropyl-1-Phenyl-1H-Pyrazol-5-Amine
1H-Pyrazol-5-amine, 3-cyclopropyl-1-phenyl-
3-Cyclopropyl-1-phenyl-1H-pyrazol-5-amine
5-Amino-3-cyclopropyl-1-phenylpyrazole
Identifiers:
SMILES:
Nc1cc(C2CC2)nn1-c1ccccc1
InChI:
InChI=1S/C12H13N3/c13-12-8-11(9-6-7-9)14-15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7,13H2
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 | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.110947416 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=C(N)N1C=2C=CC=CC2)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3/c13-12-8-11(9-6-7-9)14-15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MLOGPNMYHQADBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyclopropyl-1-phenyl-1H-pyrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.839999999999996 Ų | RDKit |
| LogP | 2.3319 | RDKit |
| Molar Refractivity | 59.95140000000002 | RDKit |
