3-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 17780
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(n(nc1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18)
• InChIKey: JJNHKUIWSKUXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 1'-allyl-3',5'-dimethyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid; 1'-allyl-3',5'-dimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid; 1'-Allyl-3',5'-dimethyl-1H,1'H-[3,4']bipyrazolyl-5-carboxylic acid; 3-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07186545
• PubChem SID: 160981087
• PubChem CID: 6485182

CALCULATED PROPERTIES

• Acid pKa: 3.5688882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62870425
• LogD (pH = 7.4): -2.0012164
• Log P: 1.0400227
• Molar Refractivity: 79.4506 cm^3
• Polarizability: 26.048027 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.251
• Hydrophobicity(logP): 1.529

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%