1-{5-acetyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine-4-carboxylic acid

• ChemBase ID: 60569
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCC(CC1)C(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)C)C
• InChI: InChI=1S/C16H22N4O4/c1-10(21)20-8-5-13-12(9-20)14(17-18(13)2)15(22)19-6-3-11(4-7-19)16(23)24/h11H,3-9H2,1-2H3,(H,23,24)
• InChIKey: GEFVHNUTNFOPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-acetyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{5-acetyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine-4-carboxylic acid
• Synonyms: 1-[(5-Acetyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD19103442
• PubChem SID: 162026310
• PubChem CID: 56760789

CALCULATED PROPERTIES

• Acid pKa: 3.6138408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.824572
• LogD (pH = 7.4): -4.2806597
• Log P: -0.9424615
• Molar Refractivity: 97.9545 cm^3
• Polarizability: 32.390926 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false