(2E)-3-[3-(adamantan-1-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 35163
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: n1c(C23CC4CC(C2)CC(C3)C4)c(cn1c1ccccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1C12CC3CC(C2)CC(C1)C3)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-20(26)7-6-18-14-24(19-4-2-1-3-5-19)23-21(18)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-7,14-17H,8-13H2,(H,25,26)/b7-6+
• InChIKey: IHDWVHDNOMJBOO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(adamantan-1-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(adamantan-1-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(1-Adamantyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid

Database IDs

• MDL Number: MFCD03030349
• PubChem SID: 160998470
• PubChem CID: 25219622

CALCULATED PROPERTIES

• Acid pKa: 4.3818383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8058515
• LogD (pH = 7.4): 2.0527933
• Log P: 4.956397
• Molar Refractivity: 101.7577 cm^3
• Polarizability: 39.424835 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false