5-chloro-1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 109603
• Molecular Formular: C15H13ClN2O2
• Molecular Mass: 288.72892
• Monoisotopic Mass: 288.06655535
• SMILES: COc1ccc(Cn2[nH]c(=O)c3c2ccc(Cl)c3)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1[nH]c(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C15H13ClN2O2/c1-20-12-5-2-10(3-6-12)9-18-14-7-4-11(16)8-13(14)15(19)17-18/h2-8H,9H2,1H3,(H,17,19)
• InChIKey: SSNZGVLSPNDFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 5-chloro-1-[(4-methoxyphenyl)methyl]-2H-indazol-3-one
• Synonyms: 4-BROMOPROPIOPHENONE

Database IDs

• CAS Number: 1032-83-3
• PubChem SID: 162095156
• PubChem CID: 120539

CALCULATED PROPERTIES

• Acid pKa: 5.674352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.979977
• LogD (pH = 7.4): 2.2858639
• Log P: 3.1706061
• Molar Refractivity: 88.4449 cm^3
• Polarizability: 29.3889 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NK8012000

DETAILS

MP Biomedicals - 05211778

MP Biomedicals Rare Chemical collection