3-methyl-1H-pyrazol-4-amine

• ChemBase ID: 265389
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: c1(c(n[nH]c1)C)N
• Canonical SMILES: Nc1c[nH]nc1C
• InChI: InChI=1S/C4H7N3/c1-3-4(5)2-6-7-3/h2H,5H2,1H3,(H,6,7)
• InChIKey: WMEWGPRHFFHUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113140-10-6
• MDL Number: MFCD04969914
• PubChem SID: 164321299
• PubChem CID: 5200289

CALCULATED PROPERTIES

• Acid pKa: 18.557104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35206667
• LogD (pH = 7.4): -0.3519365
• Log P: -0.35193482
• Molar Refractivity: 29.5955 cm^3
• Polarizability: 10.044416 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.083

Product Information

• Purity: 95%