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Molecule
3-Cyclopropyl-1-Phenyl-1H-Pyrazol-5-Amine
CAS: 175137-45-8 · C12H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175137-45-8
- Molecular Formula
- C12H13N3
- Molecular Mass
- 199.26 g/mol
Identifiers
CAS Registry Number
175137-45-8
SMILES
Nc1cc(C2CC2)nn1-c1ccccc1
InChI Key
MLOGPNMYHQADBA-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Cyclopropyl-1-Phenyl-1H-Pyrazol-5-Amine Synonym
- 1H-Pyrazol-5-amine, 3-cyclopropyl-1-phenyl- Synonym
- 3-Cyclopropyl-1-phenyl-1H-pyrazol-5-amine Synonym
- 5-Amino-3-cyclopropyl-1-phenylpyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.257 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.839999999999996 Ų | RDKit |
| 43.84 Ų | RDKit | |
| 41.39 Ų | chempirical lib | |
| LogP | 2.3319 | RDKit |
| Molar Refractivity | 59.95140000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 199.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N3.
