3-(4-bromo-1-methyl-1H-pyrazol-5-yl)aniline

• ChemBase ID: 101840
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: c1(n(ncc1Br)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1c(Br)cnn1C
• InChI: InChI=1S/C10H10BrN3/c1-14-10(9(11)6-13-14)7-3-2-4-8(12)5-7/h2-6H,12H2,1H3
• InChIKey: TVIAMILIYGIXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1-methyl-1H-pyrazol-5-yl)aniline
• IUPAC Traditional name: 3-(4-bromo-2-methylpyrazol-3-yl)aniline
• Synonyms: 3-(4-bromo-1-methyl-1H-pyrazol-5-yl)aniline

Database IDs

• CAS Number: 573711-38-3
• MDL Number: MFCD09879993
• PubChem SID: 162088242
• PubChem CID: 24229788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9029663
• LogD (pH = 7.4): 1.9080932
• Log P: 1.908159
• Molar Refractivity: 72.2983 cm^3
• Polarizability: 23.688354 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%