3-(1H-pyrazol-4-yl)propan-1-amine

• ChemBase ID: 18021
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1[nH]cc(c1)CCCN
• Canonical SMILES: NCCCc1c[nH]nc1
• InChI: InChI=1S/C6H11N3/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-3,7H2,(H,8,9)
• InChIKey: NKPUYKJNDVFPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)propan-1-amine
• Synonyms: 3-(1H-Pyrazol-4-yl)-propylamine

Database IDs

• CAS Number: 21056-78-0
• MDL Number: MFCD07801115
• PubChem SID: 160981328
• PubChem CID: 152327

CALCULATED PROPERTIES

• Acid pKa: 15.654653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8837302
• LogD (pH = 7.4): -2.3610702
• Log P: 0.13642812
• Molar Refractivity: 37.5748 cm^3
• Polarizability: 14.106612 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false