3-(adamantan-1-yl)-1-phenyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 56818
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: c1(c(nn(c1)c1ccccc1)C12CC3CC(C2)CC(C1)C3)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cn(nc1C12CC3CC(C2)CC(C1)C3)c1ccccc1
• InChI: InChI=1S/C20H21ClN2O/c21-19(24)17-12-23(16-4-2-1-3-5-16)22-18(17)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11H2
• InChIKey: INEDDSUCCYEMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-1-phenyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 3-(adamantan-1-yl)-1-phenylpyrazole-4-carbonyl chloride
• Synonyms: 3-(1-Adamantyl)-1-phenyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12197889
• PubChem SID: 162061581
• PubChem CID: 627754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.98445
• LogD (pH = 7.4): 4.984469
• Log P: 4.984469
• Molar Refractivity: 95.8705 cm^3
• Polarizability: 37.302197 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false