4-(1H-pyrazole-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 278824
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: N1(C(=O)c2c[nH]nc2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)c1c[nH]nc1
• InChI: InChI=1S/C12H11N3O2/c16-12(9-7-13-14-8-9)15-5-6-17-11-4-2-1-3-10(11)15/h1-4,7-8H,5-6H2,(H,13,14)
• InChIKey: AGUYGFAJEFNVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazole-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-(1H-pyrazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-[(1H-pyrazol-4-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD13320402
• PubChem SID: 164334734
• PubChem CID: 54595006

CALCULATED PROPERTIES

• Acid pKa: 9.352812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9041065
• LogD (pH = 7.4): 0.8994056
• Log P: 0.90418446
• Molar Refractivity: 62.889 cm^3
• Polarizability: 23.400967 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%