1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278265
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: n1(nc(cc1C)C)Cn1nc(cc1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)Cn1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H12N4O2/c1-7-5-8(2)14(11-7)6-13-4-3-9(12-13)10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: QRXKQVJOVFCIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967757
• PubChem SID: 164334175
• PubChem CID: 7017269

CALCULATED PROPERTIES

• Acid pKa: 3.461392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1932986
• LogD (pH = 7.4): -2.3356364
• Log P: 0.50704634
• Molar Refractivity: 79.3887 cm^3
• Polarizability: 21.240217 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.914

Product Information

• Purity: 95%