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

• ChemBase ID: 55889
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCC(CC1)C(=O)O)C)C(=O)C1CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)C1CC1)C
• InChI: InChI=1S/C18H24N4O4/c1-20-14-6-9-22(16(23)11-2-3-11)10-13(14)15(19-20)17(24)21-7-4-12(5-8-21)18(25)26/h11-12H,2-10H2,1H3,(H,25,26)
• InChIKey: JQDQADZRDNSNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028281
• PubChem SID: 162060652
• PubChem CID: 25220656

CALCULATED PROPERTIES

• Acid pKa: 3.6138487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0447762
• LogD (pH = 7.4): -3.5008636
• Log P: -0.16266523
• Molar Refractivity: 105.3537 cm^3
• Polarizability: 35.331966 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false