4-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 262804
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c(c2cn(nc2)c2ccccc2)c[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C14H11N3O2/c18-14(19)13-8-15-7-12(13)10-6-16-17(9-10)11-4-2-1-3-5-11/h1-9,15H,(H,18,19)
• InChIKey: VVCAGJCSXGLCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(1-phenylpyrazol-4-yl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12456850
• PubChem SID: 164318714
• PubChem CID: 43316755

CALCULATED PROPERTIES

• Acid pKa: 3.5190167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46836475
• LogD (pH = 7.4): -0.92649657
• Log P: 2.4437568
• Molar Refractivity: 71.5709 cm^3
• Polarizability: 28.404947 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%