1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 3482
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1n(ncc1C(=O)O)c1cc(c(cc1)OCC(C)(C)C)C#N
• Canonical SMILES: N#Cc1cc(ccc1OCC(C)(C)C)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
• InChIKey: AETHRPHBGJAIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: niraxostat
• Synonyms: Y-700

Database IDs

• PubChem SID: 46506546; 160966921
• PubChem CID: 449035

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.415886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9624848
• LogD (pH = 7.4): -0.3621448
• Log P: 3.0373762
• Molar Refractivity: 82.003 cm^3
• Polarizability: 31.459906 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -3.51
• Solubility (Water): 9.31e-02 g/l

DETAILS

DrugBank - DB03841

Drug information: experimental