methyl(1H-pyrazol-5-ylmethyl)amine

• ChemBase ID: 53068
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: N(Cc1[nH]ncc1)C
• Canonical SMILES: CNCc1ccn[nH]1
• InChI: InChI=1S/C5H9N3/c1-6-4-5-2-3-7-8-5/h2-3,6H,4H2,1H3,(H,7,8)
• InChIKey: FAFFFBUYETUJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1H-pyrazol-5-ylmethyl)amine; methyl(1H-pyrazol-3-ylmethyl)amine; methyl[(1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl(2H-pyrazol-3-ylmethyl)amine; methyl(1H-pyrazol-3-ylmethyl)amine
• Synonyms: Methyl-(2H-pyrazol-3-ylmethyl)-amine; N-methyl-1-(1H-pyrazol-5-yl)methanamine; methyl(1H-pyrazol-3-ylmethyl)amine

Database IDs

• CAS Number: 676491-02-4
• MDL Number: MFCD11982856; MFCD06738797
• PubChem SID: 162057831
• PubChem CID: 19614724

CALCULATED PROPERTIES

• Acid pKa: 13.010401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1282325
• LogD (pH = 7.4): -1.4986471
• Log P: -0.24422024
• Molar Refractivity: 32.8709 cm^3
• Polarizability: 12.339972 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.391

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%