5-methyl-1-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 241980
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1)CCC(C)C)C)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1C)C(=O)O)C
• InChI: InChI=1S/C10H16N2O2/c1-7(2)4-5-12-8(3)9(6-11-12)10(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: QEYALHLSPDGBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14661890
• PubChem SID: 164297890
• PubChem CID: 61414487

CALCULATED PROPERTIES

• Acid pKa: 3.2769299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36583242
• LogD (pH = 7.4): -1.5679963
• Log P: 1.7392218
• Molar Refractivity: 65.7895 cm^3
• Polarizability: 20.38412 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%