4-{2H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine

• ChemBase ID: 3164
• Molecular Formular: C15H11N3
• Molecular Mass: 233.26794
• Monoisotopic Mass: 233.09529737
• SMILES: [nH]1nc2c(c1c1ccncc1)Cc1c2cccc1
• Canonical SMILES: n1ccc(cc1)c1[nH]nc2c1Cc1c2cccc1
• InChI: InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
• InChIKey: NHOACLCXCKJMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine
• IUPAC Traditional name: 4-{2H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine
• Synonyms: 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

Database IDs

• PubChem SID: 46506990; 160966608
• PubChem CID: 314123

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.810979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.689909
• LogD (pH = 7.4): 2.760799
• Log P: 2.7786078
• Molar Refractivity: 71.0456 cm^3
• Polarizability: 29.307047 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.95
• LOG S: -3.39
• Solubility (Water): 9.49e-02 g/l

DETAILS

DrugBank - DB03490

Drug information: experimental