3-[(4-chloro-1H-pyrazol-1-yl)methyl]aniline

• ChemBase ID: 57101
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(cc(cn1)Cl)Cc1cc(ccc1)N
• Canonical SMILES: Clc1cnn(c1)Cc1cccc(c1)N
• InChI: InChI=1S/C10H10ClN3/c11-9-5-13-14(7-9)6-8-2-1-3-10(12)4-8/h1-5,7H,6,12H2
• InChIKey: XGPQLTNNMJBPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-1H-pyrazol-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(4-chloropyrazol-1-yl)methyl]aniline
• Synonyms: {3-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}amine

Database IDs

• MDL Number: MFCD03422526
• PubChem SID: 162061864
• PubChem CID: 7019290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8884448
• LogD (pH = 7.4): 1.9005413
• Log P: 1.9006977
• Molar Refractivity: 69.0792 cm^3
• Polarizability: 21.529842 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.626

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%