3-(1H-imidazol-1-yl)-5-methyl-1H-pyrazol-4-amine

• ChemBase ID: 28521
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: c1(c(c([nH]n1)C)N)n1cncc1
• Canonical SMILES: Nc1c(C)[nH]nc1n1cncc1
• InChI: InChI=1S/C7H9N5/c1-5-6(8)7(11-10-5)12-3-2-9-4-12/h2-4H,8H2,1H3,(H,10,11)
• InChIKey: JNKUJBTVENGRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-5-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-(imidazol-1-yl)-5-methyl-1H-pyrazol-4-amine
• Synonyms: 3-(1H-Imidazol-1-yl)-5-methyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD09972030
• PubChem SID: 160991828
• PubChem CID: 28307706

CALCULATED PROPERTIES

• Acid pKa: 19.152002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.060859
• LogD (pH = 7.4): -0.50827295
• Log P: -0.4818
• Molar Refractivity: 57.8574 cm^3
• Polarizability: 16.470188 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false