1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 244131
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: n1(ncc(c1)Cn1c(ccn1)N)c1ccccc1
• Canonical SMILES: Nc1ccnn1Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C13H13N5/c14-13-6-7-15-18(13)10-11-8-16-17(9-11)12-4-2-1-3-5-12/h1-9H,10,14H2
• InChIKey: NBYBFRKEXZXWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(1-phenylpyrazol-4-yl)methyl]pyrazol-3-amine
• Synonyms: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09737207
• PubChem SID: 164300041
• PubChem CID: 16790422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4683417
• LogD (pH = 7.4): 1.4717193
• Log P: 1.4717625
• Molar Refractivity: 81.8894 cm^3
• Polarizability: 26.703037 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%