4-[4-(4-chlorophenyl)-1H-pyrazol-1-yl]piperidine

• ChemBase ID: 297615
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: c1cc(ccc1c1cnn(c1)C1CCNCC1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H16ClN3/c15-13-3-1-11(2-4-13)12-9-17-18(10-12)14-5-7-16-8-6-14/h1-4,9-10,14,16H,5-8H2
• InChIKey: QPXZSTSEYCYKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorophenyl)-1H-pyrazol-1-yl]piperidine
• IUPAC Traditional name: 4-[4-(4-chlorophenyl)pyrazol-1-yl]piperidine
• Synonyms: 4-[4-(4-Chlorophenyl)-1H-pyrazol-1-yl]piperidine; 4-[4-(2-氯苯基)-1H-吡唑-1-基]哌啶

Database IDs

• CAS Number: 902836-38-8
• MDL Number: MFCD08060997
• PubChem SID: 180683146
• PubChem CID: 24212026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9282237
• LogD (pH = 7.4): -0.31233937
• Log P: 2.296134
• Molar Refractivity: 85.0588 cm^3
• Polarizability: 29.883968 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