3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

• ChemBase ID: 234661
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: C1(=NNC(C1O)c1ccc(cc1)OC)c1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1NN=C(C1O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N3O2/c1-23-12-8-6-11(7-9-12)16-18(22)17(21-20-16)14-10-19-15-5-3-2-4-13(14)15/h2-10,16,18-20,22H,1H3
• InChIKey: UKXRUPOIAKFFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
• IUPAC Traditional name: 3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
• Synonyms: 3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

Database IDs

• MDL Number: MFCD04638810
• PubChem SID: 164290571
• PubChem CID: 6100826

CALCULATED PROPERTIES

• Acid pKa: 13.122007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4185548
• LogD (pH = 7.4): 2.4192595
• Log P: 2.4192693
• Molar Refractivity: 98.6405 cm^3
• Polarizability: 35.216972 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%