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

• ChemBase ID: 88578
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1c(c2cc(ccc2)N)c(cn1C)Br
• Canonical SMILES: Nc1cccc(c1)c1nn(cc1Br)C
• InChI: InChI=1S/C10H10BrN3/c1-14-6-9(11)10(13-14)7-3-2-4-8(12)5-7/h2-6H,12H2,1H3
• InChIKey: PNSYPAPYJDCJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1-methyl-1H-pyrazol-3-yl)aniline
• IUPAC Traditional name: 3-(4-bromo-1-methylpyrazol-3-yl)aniline
• Synonyms: 3-(3-Aminophenyl)-4-bromo-1-methyl-1H-pyrazole; 3-(4-Bromo-1-methyl-1H-pyrazol-3-yl)aniline

Database IDs

• CAS Number: 175201-77-1
• MDL Number: MFCD00067937
• PubChem SID: 162075504
• PubChem CID: 2735391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3704636
• LogD (pH = 7.4): 2.3739634
• Log P: 2.3740082
• Molar Refractivity: 72.0488 cm^3
• Polarizability: 23.694408 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant