2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 17943
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c12c(n[nH]c1C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)c1[nH]nc2c1CCCCC2
• InChI: InChI=1S/C9H12N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h1-5H2,(H,10,11)(H,12,13)
• InChIKey: NFNLJMOKEMQHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid; 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid; 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• Synonyms: 2,4,5,6,7,8-Hexahydro-cycloheptapyrazole-3-carboxylic acid; 1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 856256-63-8
• MDL Number: MFCD06740820; MFCD06011089
• PubChem SID: 160981250
• PubChem CID: 655343

CALCULATED PROPERTIES

• Acid pKa: 3.1590378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3370457
• LogD (pH = 7.4): -1.4711384
• Log P: 1.9817796
• Molar Refractivity: 48.7443 cm^3
• Polarizability: 17.846695 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.591

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%