1,3-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 160055
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1c(c(nn1C)C)N
• Canonical SMILES: Cn1cc(c(n1)C)N
• InChI: InChI=1S/C5H9N3/c1-4-5(6)3-8(2)7-4/h3H,6H2,1-2H3
• InChIKey: AXLKRXWNAFFPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1,3-dimethylpyrazol-4-amine
• Synonyms: 1,3-Dimethyl-1H-pyrazol-4-amine; 1,3-Dimethyl-4-aminopyrazole; 4-Amino-1,3-dimethyl-1H-pyrazole; 4-Amino-1,3-dimethylpyrazole; 1,3-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 64517-88-0
• MDL Number: MFCD02055826
• PubChem SID: 162254190
• PubChem CID: 4431056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29691106
• LogD (pH = 7.4): -0.2964557
• Log P: -0.2964499
• Molar Refractivity: 44.2533 cm^3
• Polarizability: 11.799934 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%; 98%