4-(methylsulfanyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 237094
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(n(ncc1SC)c1ccccc1)N
• Canonical SMILES: CSc1cnn(c1N)c1ccccc1
• InChI: InChI=1S/C10H11N3S/c1-14-9-7-12-13(10(9)11)8-5-3-2-4-6-8/h2-7H,11H2,1H3
• InChIKey: AENOHJSNAVEPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-2-phenylpyrazol-3-amine
• Synonyms: 4-(methylsulfanyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD22369888
• PubChem SID: 164293004
• PubChem CID: 71755857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9472833
• LogD (pH = 7.4): 1.947642
• Log P: 1.9476465
• Molar Refractivity: 61.1323 cm^3
• Polarizability: 23.444088 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%