5-{[cyclohexyl(methyl)amino]methyl}-1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 53256
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1c(n(nc1C(=O)O)C)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1cc(nn1C)C(=O)O
• InChI: InChI=1S/C13H21N3O2/c1-15(10-6-4-3-5-7-10)9-11-8-12(13(17)18)14-16(11)2/h8,10H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: ZOYBFNSGZHHHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[cyclohexyl(methyl)amino]methyl}-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[cyclohexyl(methyl)amino]methyl}-1-methylpyrazole-3-carboxylic acid
• Synonyms: 5-((Cyclohexyl(methyl)amino)methyl)-1-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1223748-31-9
• MDL Number: MFCD14708258
• PubChem SID: 162058019
• PubChem CID: 46835771

CALCULATED PROPERTIES

• Acid pKa: 2.9717166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62626433
• LogD (pH = 7.4): -0.6430112
• Log P: -0.62603956
• Molar Refractivity: 81.28 cm^3
• Polarizability: 26.777077 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%