3-(1H-pyrazol-1-yl)propan-1-amine

• ChemBase ID: 122247
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(ccc1)CCCN
• Canonical SMILES: NCCCn1cccn1
• InChI: InChI=1S/C6H11N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5,7H2
• InChIKey: JSXVMXHCFBPCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(pyrazol-1-yl)propan-1-amine
• Synonyms: 3-(1H-pyrazol-1-yl)propan-1-amine; 3-(1H-pyrazol-1-yl)-1-propanamine

Database IDs

• CAS Number: 75653-86-0
• MDL Number: MFCD02853696
• PubChem SID: 162216600
• PubChem CID: 7023140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.361925
• LogD (pH = 7.4): -3.0008144
• Log P: -0.3359182
• Molar Refractivity: 47.7766 cm^3
• Polarizability: 14.104057 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.088

Product Information

• Purity: 95%