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

• ChemBase ID: 17224
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(c2cccs2)c(c([nH]n1)N)C
• Canonical SMILES: Cc1c(N)[nH]nc1c1cccs1
• InChI: InChI=1S/C8H9N3S/c1-5-7(10-11-8(5)9)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: QNJRKFJFJHKCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-methyl-5-(thiophen-2-yl)-2H-pyrazol-3-amine
• Synonyms: 4-methyl-3-(2-thienyl)-1H-pyrazol-5-amine hydrochloride; 4-methyl-3-(2-thienyl)-1H-pyrazol-5-amine; 4-Methyl-5-thiophen-2-yl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD20502568; MFCD11506548; MFCD06751857
• PubChem SID: 160980531
• PubChem CID: 3159690

CALCULATED PROPERTIES

• Acid pKa: 15.107808
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8585516
• LogD (pH = 7.4): 1.8614035
• Log P: 1.86144
• Molar Refractivity: 50.3944 cm^3
• Polarizability: 19.64744 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.63

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl