1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine hydrochloride

• ChemBase ID: 278655
• Molecular Formular: C9H17ClN4O2S
• Molecular Mass: 280.77488
• Monoisotopic Mass: 280.07607448
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1cnn(c1)C.Cl
• InChI: InChI=1S/C9H16N4O2S.ClH/c1-12-7-9(6-11-12)16(14,15)13-4-2-8(10)3-5-13;/h6-8H,2-5,10H2,1H3;1H
• InChIKey: FFFYZZZLVLTYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(1-methylpyrazol-4-ylsulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(1-methyl-1H-pyrazole-4-sulfonyl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD20233493
• PubChem SID: 164334565
• PubChem CID: 53536972

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3520937
• LogD (pH = 7.4): -3.7817588
• Log P: -1.3343334
• Molar Refractivity: 72.2945 cm^3
• Polarizability: 24.25029 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -1.176

Product Information

• Purity: 95%