(3-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 255133
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(c(n[nH]c1)C)CN
• Canonical SMILES: Cc1n[nH]cc1CN
• InChI: InChI=1S/C5H9N3/c1-4-5(2-6)3-7-8-4/h3H,2,6H2,1H3,(H,7,8)
• InChIKey: YPBTTWVBPFEPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-methyl-1H-pyrazol-4-yl)methanamine
• Synonyms: (3-methyl-1H-pyrazol-4-yl)methylamine

Database IDs

• MDL Number: MFCD05664573
• PubChem SID: 164311043
• PubChem CID: 1417882

CALCULATED PROPERTIES

• Acid pKa: 14.946377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3927927
• LogD (pH = 7.4): -2.1461196
• Log P: -0.4654316
• Molar Refractivity: 32.8103 cm^3
• Polarizability: 12.259306 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.588

Product Information

• Purity: 95%