3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine

• ChemBase ID: 24982
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(c(cc1C)C)CCCN
• Canonical SMILES: Cc1cc(nn1CCCN)C
• InChI: InChI=1S/C8H15N3/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3-5,9H2,1-2H3
• InChIKey: AFJVVHQSOQPLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-1-amine

Database IDs

• CAS Number: 62821-89-0
• MDL Number: MFCD00462177
• PubChem SID: 160988289
• PubChem CID: 2056783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.033888
• LogD (pH = 7.4): -2.669916
• Log P: -0.004986704
• Molar Refractivity: 57.5178 cm^3
• Polarizability: 17.629017 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.45

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%