2-[4-(3-aminopropyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 258644
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: n1n(cc(c1C)CCCN)CCO
• Canonical SMILES: NCCCc1cn(nc1C)CCO
• InChI: InChI=1S/C9H17N3O/c1-8-9(3-2-4-10)7-12(11-8)5-6-13/h7,13H,2-6,10H2,1H3
• InChIKey: RALVMEYUDHQHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-aminopropyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-aminopropyl)-3-methylpyrazol-1-yl]ethanol
• Synonyms: 2-[4-(3-aminopropyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD11857847
• PubChem SID: 164314554
• PubChem CID: 39870711

CALCULATED PROPERTIES

• Acid pKa: 15.402899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3195477
• LogD (pH = 7.4): -2.7961318
• Log P: -0.29862767
• Molar Refractivity: 63.6746 cm^3
• Polarizability: 20.093918 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.776

Product Information

• Purity: 95%