[1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl]methanamine

• ChemBase ID: 92211
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1(c(cc(n1)c1cccs1)CN)C
• Canonical SMILES: NCc1cc(nn1C)c1cccs1
• InChI: InChI=1S/C9H11N3S/c1-12-7(6-10)5-8(11-12)9-3-2-4-13-9/h2-5H,6,10H2,1H3
• InChIKey: RFQXEUUHJMAUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl]methanamine
• IUPAC Traditional name: [2-methyl-5-(thiophen-2-yl)pyrazol-3-yl]methanamine
• Synonyms: (1-Methyl-3-thien-2-yl-1H-pyrazol-5-yl)methylamine 97%

Database IDs

• CAS Number: 898289-09-3
• MDL Number: MFCD08690270
• PubChem SID: 162078909
• PubChem CID: 18525811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5465652
• LogD (pH = 7.4): -0.04660176
• Log P: 1.2570992
• Molar Refractivity: 64.9664 cm^3
• Polarizability: 21.882015 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76.5-78.5°C

Safety Information

• Storage Warning: Corrosive