methyl 3-{[2-(1H-pyrazol-1-yl)ethyl]amino}propanoate

• ChemBase ID: 124084
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1(nccc1)CCNCCC(=O)OC
• Canonical SMILES: COC(=O)CCNCCn1cccn1
• InChI: InChI=1S/C9H15N3O2/c1-14-9(13)3-5-10-6-8-12-7-2-4-11-12/h2,4,7,10H,3,5-6,8H2,1H3
• InChIKey: UEJORJUTBMPXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(1H-pyrazol-1-yl)ethyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[2-(pyrazol-1-yl)ethyl]amino}propanoate
• Synonyms: methyl 3-((2-(1H-pyrazol-1-yl)ethyl)amino)propanoate

Database IDs

• PubChem SID: 162218437
• PubChem CID: 49651961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.196142
• LogD (pH = 7.4): -1.8289951
• Log P: -0.10240744
• Molar Refractivity: 63.2389 cm^3
• Polarizability: 20.420425 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true