(2E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 237574
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(c(n(nc1C)CC(C)C)Cl)/C=C/C(=O)O
• Canonical SMILES: CC(Cn1nc(c(c1Cl)/C=C/C(=O)O)C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-7(2)6-14-11(12)9(8(3)13-14)4-5-10(15)16/h4-5,7H,6H2,1-3H3,(H,15,16)/b5-4+
• InChIKey: APCNWLLTSMAPOL-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-(5-chloro-1-isobutyl-3-methyl-1H-pyrazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD06671594
• PubChem SID: 164293484
• PubChem CID: 5819744

CALCULATED PROPERTIES

• Acid pKa: 4.007993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7445459
• LogD (pH = 7.4): -0.9029385
• Log P: 2.1529725
• Molar Refractivity: 75.1049 cm^3
• Polarizability: 24.007627 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%