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

• ChemBase ID: 31164
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: c1(c(n[nH]c1N)c1sccc1)C.Cl
• Canonical SMILES: Cc1c(N)[nH]nc1c1cccs1.Cl
• InChI: InChI=1S/C8H9N3S.ClH/c1-5-7(10-11-8(5)9)6-3-2-4-12-6;/h2-4H,1H3,(H3,9,10,11);1H
• InChIKey: SMWBBFQQVBRNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506548
• PubChem SID: 160994471
• PubChem CID: 46736484

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H10ClN3S

DETAILS

Sigma Aldrich - CBR00838

Other Notes
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Legal Information
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