4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid

• ChemBase ID: 69417
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1n2c(cc1C(=O)O)CCC2
• Canonical SMILES: OC(=O)c1nn2c(c1)CCC2
• InChI: InChI=1S/C7H8N2O2/c10-7(11)6-4-5-2-1-3-9(5)8-6/h4H,1-3H2,(H,10,11)
• InChIKey: CSOYACNIOQHFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
• IUPAC Traditional name: 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
• Synonyms: 5,6-Dihydro-4H-pyrrolo[1,2-b]-pyrazole-2-carboxylic acid; 5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid

Database IDs

• CAS Number: 796729-03-8
• MDL Number: MFCD11846936
• PubChem SID: 162035143
• PubChem CID: 11367096

CALCULATED PROPERTIES

• Acid pKa: 3.1747875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6102121
• LogD (pH = 7.4): -2.757103
• Log P: 0.69308996
• Molar Refractivity: 49.7877 cm^3
• Polarizability: 14.196534 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%