3-{3-[(3-methoxypropyl)carbamoyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase ID: 283722
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(nn(cc1)CCC(=O)O)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1ccn(n1)CCC(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-18-8-2-5-12-11(17)9-3-6-14(13-9)7-4-10(15)16/h3,6H,2,4-5,7-8H2,1H3,(H,12,17)(H,15,16)
• InChIKey: HHTHQJMXMJQFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(3-methoxypropyl)carbamoyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[(3-methoxypropyl)carbamoyl]pyrazol-1-yl}propanoic acid
• Synonyms: 3-{3-[(3-methoxypropyl)carbamoyl]-1H-pyrazol-1-yl}propanoic acid

Database IDs

• MDL Number: MFCD06806063
• PubChem SID: 180669253
• PubChem CID: 19623579

CALCULATED PROPERTIES

• Acid pKa: 3.6702847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2384489
• LogD (pH = 7.4): -3.728024
• Log P: -0.41074717
• Molar Refractivity: 75.2574 cm^3
• Polarizability: 24.214464 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%