3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acid hydrate

• ChemBase ID: 144301
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: Cc1ccc(o1)c1cc([nH]n1)C(=O)O.O
• Canonical SMILES: Cc1ccc(o1)c1cc([nH]n1)C(=O)O.O
• InChI: InChI=1S/C9H8N2O3.H2O/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6;/h2-4H,1H3,(H,10,11)(H,12,13);1H2
• InChIKey: PRLJUINDAJWRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acid hydrate
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxylic acid hydrate
• Synonyms: 3-(5-Methyl-2-furyl)-1H-pyrazole-5-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD13193832
• PubChem SID: 162238516
• PubChem CID: 53398938

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2320185
• Log P: 1.1478975
• Molar Refractivity: 49.1839 cm^3
• Polarizability: 19.091541 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4815848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8617677

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H10N2O4

DETAILS

Sigma Aldrich - CBR00996

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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