3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 240320
• Molecular Formular: C18H17N3
• Molecular Mass: 275.34768
• Monoisotopic Mass: 275.14224756
• SMILES: n1n(c(cc1c1cc2c(cc1)CCC2)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H17N3/c19-18-12-17(20-21(18)16-7-2-1-3-8-16)15-10-9-13-5-4-6-14(13)11-15/h1-3,7-12H,4-6,19H2
• InChIKey: UAKWYWDQVUOVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06359959
• PubChem SID: 164296230
• PubChem CID: 2529393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3586884
• LogD (pH = 7.4): 4.360172
• Log P: 4.3601904
• Molar Refractivity: 86.0188 cm^3
• Polarizability: 34.249252 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.523

Product Information

• Purity: 95%