1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 87087
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: s1c(ccc1)c1nn(c(c1)N)C
• Canonical SMILES: Cn1nc(cc1N)c1cccs1
• InChI: InChI=1S/C8H9N3S/c1-11-8(9)5-6(10-11)7-3-2-4-12-7/h2-5H,9H2,1H3
• InChIKey: NFTITKUYTQZKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-methyl-5-(thiophen-2-yl)pyrazol-3-amine
• Synonyms: 5-Amino-1-methyl-3-(2-thienyl)pyrazle; 1-methyl-3-(2-thienyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 118430-78-7
• MDL Number: MFCD00068075
• PubChem SID: 162074203
• PubChem CID: 2735377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4708923
• LogD (pH = 7.4): 1.4716846
• Log P: 1.4716947
• Molar Refractivity: 60.5692 cm^3
• Polarizability: 19.643646 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%