3-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}propanoic acid

• ChemBase ID: 283701
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CCC(=O)O
• Canonical SMILES: Cc1nn(cc1CNC(=O)CCC(=O)O)C
• InChI: InChI=1S/C10H15N3O3/c1-7-8(6-13(2)12-7)5-11-9(14)3-4-10(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16)
• InChIKey: LVVBDRJETCPMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1,3-dimethylpyrazol-4-yl)methyl]carbamoyl}propanoic acid
• Synonyms: 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD03072831
• PubChem SID: 180669232
• PubChem CID: 841483

CALCULATED PROPERTIES

• Acid pKa: 3.9433565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3177922
• LogD (pH = 7.4): -3.9183607
• Log P: -0.9495372
• Molar Refractivity: 68.3634 cm^3
• Polarizability: 21.683634 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.741

Product Information

• Purity: 95%