3-(piperidin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 281541
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1c(n[nH]c1N)C1CCNCC1
• Canonical SMILES: Nc1[nH]nc(c1)C1CCNCC1
• InChI: InChI=1S/C8H14N4/c9-8-5-7(11-12-8)6-1-3-10-4-2-6/h5-6,10H,1-4H2,(H3,9,11,12)
• InChIKey: VIUKMNKXXJAZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(piperidin-4-yl)-2H-pyrazol-3-amine
• Synonyms: 3-piperidin-4-yl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD13196350
• PubChem SID: 180667072
• PubChem CID: 45792668

CALCULATED PROPERTIES

• Acid pKa: 14.600803
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.4562447
• LogD (pH = 7.4): -2.7051275
• Log P: -0.22725709
• Molar Refractivity: 48.7222 cm^3
• Polarizability: 18.195766 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.165

Product Information

• Purity: 95%