3-(5-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase ID: 284650
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1c(cc([nH]1)C)C1CNCCC1
• Canonical SMILES: Cc1[nH]nc(c1)C1CCCNC1
• InChI: InChI=1S/C9H15N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h5,8,10H,2-4,6H2,1H3,(H,11,12)
• InChIKey: ZLTWLBNAYZAKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 3-(5-methyl-1H-pyrazol-3-yl)piperidine
• Synonyms: 3-(5-methyl-1H-pyrazol-3-yl)piperidine

Database IDs

• MDL Number: MFCD21909873
• PubChem SID: 180670181
• PubChem CID: 71695335

CALCULATED PROPERTIES

• Acid pKa: 15.16241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3273509
• LogD (pH = 7.4): -1.3695775
• Log P: 0.86784667
• Molar Refractivity: 49.7642 cm^3
• Polarizability: 18.821663 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%