4-(4-phenyl-1H-pyrazol-1-yl)piperidine

• ChemBase ID: 297616
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1ccc(cc1)c1cnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1ncc(c1)c1ccccc1
• InChI: InChI=1S/C14H17N3/c1-2-4-12(5-3-1)13-10-16-17(11-13)14-6-8-15-9-7-14/h1-5,10-11,14-15H,6-9H2
• InChIKey: SVKHSGABZPOEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-pyrazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-phenylpyrazol-1-yl)piperidine
• Synonyms: 4-(4-Phenyl-1H-pyrazol-1-yl)piperidine; 4-(4-苯基-1H-吡唑-1-基)哌啶

Database IDs

• CAS Number: 902836-40-2
• MDL Number: MFCD08060998
• PubChem SID: 180683147
• PubChem CID: 24208827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5322684
• LogD (pH = 7.4): -0.91638404
• Log P: 1.6920894
• Molar Refractivity: 80.254 cm^3
• Polarizability: 28.082876 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%