1-(trimethyl-1H-pyrazole-4-amido)cyclopentane-1-carboxylic acid

• ChemBase ID: 286467
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(C(=O)NC2(C(=O)O)CCCC2)c(nn(c1C)C)C
• Canonical SMILES: O=C(c1c(C)nn(c1C)C)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-8-10(9(2)16(3)15-8)11(17)14-13(12(18)19)6-4-5-7-13/h4-7H2,1-3H3,(H,14,17)(H,18,19)
• InChIKey: XSOJFKTWIAOWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trimethyl-1H-pyrazole-4-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(trimethylpyrazole-4-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-(1,3,5-trimethyl-1H-pyrazole-4-amido)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12569326
• PubChem SID: 180671998
• PubChem CID: 43162951

CALCULATED PROPERTIES

• Acid pKa: 3.6660693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0286838
• LogD (pH = 7.4): -2.475729
• Log P: 0.61887604
• Molar Refractivity: 81.2153 cm^3
• Polarizability: 26.179573 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%