3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 257709
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: n1(nc(cc1N)C(C)(C)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H16ClN3/c1-13(2,3)11-8-12(15)17(16-11)10-7-5-4-6-9(10)14/h4-8H,15H2,1-3H3
• InChIKey: AHLRDDKINAAAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(2-chlorophenyl)pyrazol-3-amine
• Synonyms: 3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 956397-18-5
• MDL Number: MFCD04115098
• PubChem SID: 164313619
• PubChem CID: 7016492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8487906
• LogD (pH = 7.4): 3.8543098
• Log P: 3.8543806
• Molar Refractivity: 71.4721 cm^3
• Polarizability: 27.701231 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135°C
• Hydrophobicity(logP): 3.919

Product Information

• Purity: 95%; 98%