4-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 124850
• Molecular Formular: C9H13IN2O2
• Molecular Mass: 308.11619
• Monoisotopic Mass: 308.00217567
• SMILES: n1n(c(c(c1C)I)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(c(c1C)I)C
• InChI: InChI=1S/C9H13IN2O2/c1-6-9(10)7(2)12(11-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)
• InChIKey: RFTNCLLMSSGBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-iodo-3,5-dimethylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• PubChem SID: 162219203
• PubChem CID: 6458039

CALCULATED PROPERTIES

• Acid pKa: 3.4624984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4645046
• LogD (pH = 7.4): -1.7486756
• Log P: 1.2961498
• Molar Refractivity: 73.6041 cm^3
• Polarizability: 23.902565 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true