1,3-dimethyl-5-(pyridin-2-ylsulfanyl)-1H-pyrazol-4-amine

• ChemBase ID: 269023
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: c1(c(c(nn1C)C)N)Sc1ncccc1
• Canonical SMILES: Cn1nc(c(c1Sc1ccccn1)N)C
• InChI: InChI=1S/C10H12N4S/c1-7-9(11)10(14(2)13-7)15-8-5-3-4-6-12-8/h3-6H,11H2,1-2H3
• InChIKey: OGUQPUBMOLJLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(pyridin-2-ylsulfanyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1,3-dimethyl-5-(pyridin-2-ylsulfanyl)pyrazol-4-amine
• Synonyms: 1,3-dimethyl-5-(pyridin-2-ylsulfanyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12136976
• PubChem SID: 164324933
• PubChem CID: 43554524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3578997
• LogD (pH = 7.4): 1.3583697
• Log P: 1.3583757
• Molar Refractivity: 74.3473 cm^3
• Polarizability: 23.54267 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%