2-(1-methyl-1H-pyrazol-4-yl)propan-2-amine

• ChemBase ID: 279142
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(cn(nc1)C)C(N)(C)C
• Canonical SMILES: Cn1ncc(c1)C(N)(C)C
• InChI: InChI=1S/C7H13N3/c1-7(2,8)6-4-9-10(3)5-6/h4-5H,8H2,1-3H3
• InChIKey: OSXSDUMYPXFKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)propan-2-amine
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)propan-2-amine

Database IDs

• MDL Number: MFCD11899126
• PubChem SID: 164335052
• PubChem CID: 54595161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.770429
• LogD (pH = 7.4): -1.8874769
• Log P: 0.22402601
• Molar Refractivity: 52.4918 cm^3
• Polarizability: 15.941836 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%