3,4-dimethyl-1H-pyrazol-5-amine

• ChemBase ID: 264615
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(c([nH]nc1C)N)C
• Canonical SMILES: Cc1n[nH]c(c1C)N
• InChI: InChI=1S/C5H9N3/c1-3-4(2)7-8-5(3)6/h1-2H3,(H3,6,7,8)
• InChIKey: JYVPUGQZJRFFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H-pyrazol-5-amine; 4,5-dimethyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 4,5-dimethyl-2H-pyrazol-3-amine; 4,5-dimethyl-1H-pyrazol-3-amine
• Synonyms: 3,4-dimethyl-1H-pyrazol-5-amine; 4,5-Dimethyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 91159-73-8
• MDL Number: MFCD08272069; MFCD06255247
• PubChem SID: 164320525
• PubChem CID: 4737029

CALCULATED PROPERTIES

• Acid pKa: 17.635208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7303071
• LogD (pH = 7.4): 0.7556118
• Log P: 0.7559441
• Molar Refractivity: 34.9502 cm^3
• Polarizability: 11.796544 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%; 95+%; 98%