5-[(3-nitro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 283580
• Molecular Formular: C9H7N3O4S
• Molecular Mass: 253.23458
• Monoisotopic Mass: 253.01572672
• SMILES: c1([N+](=O)[O-])nn(cc1)Cc1sc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4S/c13-9(14)7-2-1-6(17-7)5-11-4-3-8(10-11)12(15)16/h1-4H,5H2,(H,13,14)
• InChIKey: YMBYQKLENUMWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-nitro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(3-nitro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06804697
• PubChem SID: 180669111
• PubChem CID: 19620507

CALCULATED PROPERTIES

• Acid pKa: 3.3530896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23056297
• LogD (pH = 7.4): -1.0513785
• Log P: 2.3629243
• Molar Refractivity: 71.1424 cm^3
• Polarizability: 21.64412 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%