4-(1-methyl-1H-pyrazol-4-yl)butan-1-amine

• ChemBase ID: 269828
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(cc(c1)CCCCN)C
• Canonical SMILES: NCCCCc1cnn(c1)C
• InChI: InChI=1S/C8H15N3/c1-11-7-8(6-10-11)4-2-3-5-9/h6-7H,2-5,9H2,1H3
• InChIKey: LKMSDWRFQSEZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990692
• PubChem SID: 164325738
• PubChem CID: 50988989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3194325
• LogD (pH = 7.4): -1.8993275
• Log P: 0.7046729
• Molar Refractivity: 57.3918 cm^3
• Polarizability: 17.710848 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.226

Product Information

• Purity: 95%