3-chloro-2-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 260142
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c2c(N)cccc2Cl)nccc1
• Canonical SMILES: Nc1cccc(c1n1cccn1)Cl
• InChI: InChI=1S/C9H8ClN3/c10-7-3-1-4-8(11)9(7)13-6-2-5-12-13/h1-6H,11H2
• InChIKey: HGSSJLZIMKAPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(pyrazol-1-yl)aniline
• Synonyms: 3-chloro-2-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD08700281
• PubChem SID: 164316052
• PubChem CID: 16775735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8305837
• LogD (pH = 7.4): 1.8341376
• Log P: 1.8341831
• Molar Refractivity: 53.9249 cm^3
• Polarizability: 20.42035 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%