1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278264
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(nn(Cn2nccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)Cn1cccn1
• InChI: InChI=1S/C8H8N4O2/c13-8(14)7-2-5-12(10-7)6-11-4-1-3-9-11/h1-5H,6H2,(H,13,14)
• InChIKey: UZKICSZQRWOVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(pyrazol-1-ylmethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967756
• PubChem SID: 164334174
• PubChem CID: 19585899

CALCULATED PROPERTIES

• Acid pKa: 3.1874535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5224869
• LogD (pH = 7.4): -2.6665642
• Log P: 0.5427468
• Molar Refractivity: 69.6475 cm^3
• Polarizability: 17.7448 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%