1-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 239931
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1(c(ccn1)N)Cc1sccc1
• Canonical SMILES: Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C8H9N3S/c9-8-3-4-10-11(8)6-7-2-1-5-12-7/h1-5H,6,9H2
• InChIKey: KFEVMOCBDLBBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(thiophen-2-ylmethyl)pyrazol-3-amine
• Synonyms: 1-(2-thienylmethyl)-1H-pyrazol-5-amine; 1-(thien-2-ylmethyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 4394-26-7
• MDL Number: MFCD06358647
• PubChem SID: 164295841
• PubChem CID: 2517659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2954872
• LogD (pH = 7.4): 1.2987832
• Log P: 1.2988254
• Molar Refractivity: 60.4176 cm^3
• Polarizability: 18.288843 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%