5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 51083
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: c1(n[nH]c(c1)c1sccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1n[nH]c(c1)c1cccs1
• InChI: InChI=1S/C8H8N4OS/c9-10-8(13)6-4-5(11-12-6)7-2-1-3-14-7/h1-4H,9H2,(H,10,13)(H,11,12)
• InChIKey: JHJCTDRHIVSVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide; 3-(thiophen-2-yl)-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide; 5-(thiophen-2-yl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 5-(2-Thienyl)-1H-pyrazole-3-carbohydrazide; 3-(thiophen-2-yl)-1H-pyrazole-5-carbohydrazide; 3-(2-Thienyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 889992-74-9
• MDL Number: MFCD01913972; MFCD05731771
• PubChem SID: 162055846
• PubChem CID: 1398630

CALCULATED PROPERTIES

• Acid pKa: 8.808727
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.56076306
• LogD (pH = 7.4): 0.5455993
• Log P: 0.56181926
• Molar Refractivity: 54.8395 cm^3
• Polarizability: 21.035572 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.13
• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%