3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 239547
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: c1(c2n(ccn2)C)cc([nH]n1)N
• Canonical SMILES: Cn1ccnc1c1n[nH]c(c1)N
• InChI: InChI=1S/C7H9N5/c1-12-3-2-9-7(12)5-4-6(8)11-10-5/h2-4H,1H3,(H3,8,10,11)
• InChIKey: ACCONNWVMWWCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(1-methylimidazol-2-yl)-2H-pyrazol-3-amine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD22421770
• PubChem SID: 164295457
• PubChem CID: 71685845

CALCULATED PROPERTIES

• Acid pKa: 13.613518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.059494354
• LogD (pH = 7.4): 0.051952824
• Log P: 0.053621482
• Molar Refractivity: 56.2802 cm^3
• Polarizability: 17.125671 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.234

Product Information

• Purity: 95%