4-(1-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 267519
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(c(ccn1)C1CCNCC1)C
• Canonical SMILES: Cn1nccc1C1CCNCC1
• InChI: InChI=1S/C9H15N3/c1-12-9(4-7-11-12)8-2-5-10-6-3-8/h4,7-8,10H,2-3,5-6H2,1H3
• InChIKey: CRBVTTLKUJAYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 4-(2-methylpyrazol-3-yl)piperidine
• Synonyms: 4-(1-methyl-1H-pyrazol-5-yl)piperidine

Database IDs

• MDL Number: MFCD11899350
• PubChem SID: 164323429
• PubChem CID: 50989018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8748088
• LogD (pH = 7.4): -2.2318165
• Log P: 0.34821817
• Molar Refractivity: 60.3369 cm^3
• Polarizability: 18.82092 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%