1-[1-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine

• ChemBase ID: 241177
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C)C(N)C
• InChI: InChI=1S/C12H14ClN3/c1-8(14)12-7-15-16(9(12)2)11-5-3-10(13)4-6-11/h3-8H,14H2,1-2H3
• InChIKey: NWBPYHLNSBNFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanamine
• Synonyms: 1-[1-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD11168197
• PubChem SID: 164297087
• PubChem CID: 43209041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5595811
• LogD (pH = 7.4): 0.53063864
• Log P: 2.4050138
• Molar Refractivity: 67.2664 cm^3
• Polarizability: 26.226276 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.475

Product Information

• Purity: 95%