5-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 283534
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n1(nc(c(c1C)N)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C11H13N3O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5,12H2,1-2H3,(H,15,16)
• InChIKey: LBRLANARHJMRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD15976261
• PubChem SID: 180669065
• PubChem CID: 50896501

CALCULATED PROPERTIES

• Acid pKa: 3.3051147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0696566
• LogD (pH = 7.4): -3.1901352
• Log P: -0.1865956
• Molar Refractivity: 73.5402 cm^3
• Polarizability: 22.451746 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%