1-methyl-4-[(1H-pyrazol-5-ylmethyl)carbamoyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283643
• Molecular Formular: C10H11N5O3
• Molecular Mass: 249.22604
• Monoisotopic Mass: 249.08618924
• SMILES: c1(c(cnn1C)C(=O)NCc1[nH]ncc1)C(=O)O
• Canonical SMILES: O=C(c1cnn(c1C(=O)O)C)NCc1ccn[nH]1
• InChI: InChI=1S/C10H11N5O3/c1-15-8(10(17)18)7(5-13-15)9(16)11-4-6-2-3-12-14-6/h2-3,5H,4H2,1H3,(H,11,16)(H,12,14)(H,17,18)
• InChIKey: NEKQOCVNLZMXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1H-pyrazol-5-ylmethyl)carbamoyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-[(2H-pyrazol-3-ylmethyl)carbamoyl]pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-4-[(1H-pyrazol-5-ylmethyl)carbamoyl]-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06806712
• PubChem SID: 180669174
• PubChem CID: 19623848

CALCULATED PROPERTIES

• Acid pKa: 3.8573403
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6516807
• LogD (pH = 7.4): -4.236676
• Log P: -1.0997151
• Molar Refractivity: 74.2477 cm^3
• Polarizability: 22.504833 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.924

Product Information

• Purity: 95%