1-[(5-methylthiophen-2-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 249124
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1(c(ccn1)N)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)Cn1nccc1N
• InChI: InChI=1S/C9H11N3S/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3
• InChIKey: GPKHLDABWOXFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(5-methylthiophen-2-yl)methyl]pyrazol-3-amine
• Synonyms: 1-[(5-methylthien-2-yl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06655615
• PubChem SID: 164305034
• PubChem CID: 4962183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.941348
• LogD (pH = 7.4): 1.9446441
• Log P: 1.9446862
• Molar Refractivity: 65.4739 cm^3
• Polarizability: 20.045946 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%