4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 273263
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c1(c2c(n(nc2)C)N)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(nc2c1cccc2)c1cnn(c1N)C
• InChI: InChI=1S/C13H15N5/c1-3-18-11-7-5-4-6-10(11)16-13(18)9-8-15-17(2)12(9)14/h4-8H,3,14H2,1-2H3
• InChIKey: VLIMWEFXLBZDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(1-ethyl-1,3-benzodiazol-2-yl)-2-methylpyrazol-3-amine
• Synonyms: 4-(1-ethyl-1H-benzimidazol-2-yl)-1-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11181149
• PubChem SID: 164329173
• PubChem CID: 43142629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5093851
• LogD (pH = 7.4): 1.5524045
• Log P: 1.5529834
• Molar Refractivity: 92.5725 cm^3
• Polarizability: 28.249014 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%