1-(1-methylpiperidin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 13533
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: C1N(CCC(C1)n1nccc1N)C
• Canonical SMILES: CN1CCC(CC1)n1nccc1N
• InChI: InChI=1S/C9H16N4/c1-12-6-3-8(4-7-12)13-9(10)2-5-11-13/h2,5,8H,3-4,6-7,10H2,1H3
• InChIKey: QCNNKYQIYTZXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-30-9
• MDL Number: MFCD03856631
• PubChem SID: 160976840
• PubChem CID: 1084924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.390716
• LogD (pH = 7.4): -1.7081902
• Log P: -0.31172293
• Molar Refractivity: 64.3662 cm^3
• Polarizability: 20.035738 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.47

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%