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

• ChemBase ID: 308260
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(nccc1)C(CN)C
• Canonical SMILES: NCC(n1cccn1)C
• InChI: InChI=1S/C6H11N3/c1-6(5-7)9-4-2-3-8-9/h2-4,6H,5,7H2,1H3
• InChIKey: GQZZHLYLVWFBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1172384-23-4
• MDL Number: MFCD10001523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9821696
• LogD (pH = 7.4): -2.1851015
• Log P: 0.020697089
• Molar Refractivity: 47.33 cm^3
• Polarizability: 14.103841 Å^3
• Polar Surface Area: 43.84 Å^2