1,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 160056
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1cc(c(n1C)C)N
• Canonical SMILES: Cc1c(N)cnn1C
• InChI: InChI=1S/C5H9N3/c1-4-5(6)3-7-8(4)2/h3H,6H2,1-2H3
• InChIKey: JKSYHPUINDBWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1,5-dimethylpyrazol-4-amine
• Synonyms: 1,5-Dimethyl-1H-pyrazol-4-amine; 4-Amino-1,5-dimethyl-1H-pyrazole; 4-Amino-1,5-dimethylpyrazole; 1,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 121983-36-6
• MDL Number: MFCD02253774
• PubChem SID: 162254191
• PubChem CID: 573813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22835782
• LogD (pH = 7.4): -0.22826001
• Log P: -0.22825876
• Molar Refractivity: 44.8115 cm^3
• Polarizability: 11.800783 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.309

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - A607445

4-Amino-1,5-dimethylpyrazole is used in the preparation of pyridine compounds as focal adhesion kinase inhibitors.