3-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 81117
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: n1(nc(C)c(c1C)/C=C/C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-8-10(6-7-11(15)16)9(2)14(13-8)12(3,4)5/h6-7H,1-5H3,(H,15,16)
• InChIKey: VDLNFVMVEXTABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: 3-[1-(tert-butyl)-3,5-dimethyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD01935173
• PubChem SID: 162068236
• PubChem CID: 5708760

CALCULATED PROPERTIES

• Acid pKa: 4.627591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99864215
• LogD (pH = 7.4): -0.7745877
• Log P: 1.7984331
• Molar Refractivity: 75.5101 cm^3
• Polarizability: 23.819262 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true