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

• ChemBase ID: 15208
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: n1(C2CCN(CC2)C)c(cc(n1)C)N
• Canonical SMILES: CN1CCC(CC1)n1nc(cc1N)C
• InChI: InChI=1S/C10H18N4/c1-8-7-10(11)14(12-8)9-3-5-13(2)6-4-9/h7,9H,3-6,11H2,1-2H3
• InChIKey: NNBQKNVCHRPVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03627790
• PubChem SID: 160978515
• PubChem CID: 646883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2698667
• LogD (pH = 7.4): -1.5753475
• Log P: -0.18035278
• Molar Refractivity: 68.9577 cm^3
• Polarizability: 21.796684 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%