(3,5-dimethyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 113671
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1(c([nH]nc1C)C)CN
• Canonical SMILES: NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C6H11N3/c1-4-6(3-7)5(2)9-8-4/h3,7H2,1-2H3,(H,8,9)
• InChIKey: YJVZLKBKPGYLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine; [(3,5-dimethyl-1{H}-pyrazol-4-yl)methyl]amine; 1-(3,5-dimethyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 518064-16-9
• MDL Number: MFCD03129280
• PubChem SID: 162099067
• PubChem CID: 572718

CALCULATED PROPERTIES

• Acid pKa: 15.051657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.197184
• LogD (pH = 7.4): -1.9623891
• Log P: -0.26587027
• Molar Refractivity: 37.96 cm^3
• Polarizability: 14.021697 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.272
• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%; 95+%