3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 267486
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: c1(cc([nH]n1)N)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1n[nH]c(c1)N)Cl
• InChI: InChI=1S/C10H10ClN3O/c1-15-9-3-2-6(11)4-7(9)8-5-10(12)14-13-8/h2-5H,1H3,(H3,12,13,14)
• InChIKey: PAMBTRVKKBROAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(5-chloro-2-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD02664140
• PubChem SID: 164323396
• PubChem CID: 3707455

CALCULATED PROPERTIES

• Acid pKa: 14.036215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0150464
• LogD (pH = 7.4): 2.0172162
• Log P: 2.0172439
• Molar Refractivity: 59.7313 cm^3
• Polarizability: 23.59616 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%