(4-chlorophenyl)(1-methyl-1H-pyrazol-3-yl)methanamine

• ChemBase ID: 247345
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c1(nn(cc1)C)C(c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)C(c1ccn(n1)C)N
• InChI: InChI=1S/C11H12ClN3/c1-15-7-6-10(14-15)11(13)8-2-4-9(12)5-3-8/h2-7,11H,13H2,1H3
• InChIKey: OJQMHFMFJQMYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(1-methyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (4-chlorophenyl)(1-methylpyrazol-3-yl)methanamine
• Synonyms: (4-chlorophenyl)(1-methyl-1H-pyrazol-3-yl)methanamine

Database IDs

• MDL Number: MFCD21179937
• PubChem SID: 164303255
• PubChem CID: 65200505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17704085
• LogD (pH = 7.4): 1.5165604
• Log P: 2.1488204
• Molar Refractivity: 72.0753 cm^3
• Polarizability: 23.710943 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%