1-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 62120
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(cn(nc1)CC1CCN(CC1)C(C)C)C(=O)O
• Canonical SMILES: CC(N1CCC(CC1)Cn1ncc(c1)C(=O)O)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)15-5-3-11(4-6-15)8-16-9-12(7-14-16)13(17)18/h7,9-11H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: AENNCMQAOOXWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-isopropylpiperidin-4-yl)methyl]pyrazole-4-carboxylic acid
• Synonyms: 1-(1-Isopropyl-piperidin-4-ylmethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18381634
• PubChem SID: 162027859
• PubChem CID: 66509852

CALCULATED PROPERTIES

• Acid pKa: 3.3460257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4138025
• LogD (pH = 7.4): -1.4132388
• Log P: -1.412111
• Molar Refractivity: 81.6541 cm^3
• Polarizability: 26.774708 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