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

• ChemBase ID: 124085
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: n1n(ccc1C)CCNCCC(=O)OC
• Canonical SMILES: COC(=O)CCNCCn1ccc(n1)C
• InChI: InChI=1S/C10H17N3O2/c1-9-4-7-13(12-9)8-6-11-5-3-10(14)15-2/h4,7,11H,3,5-6,8H2,1-2H3
• InChIKey: CBWXKOLEFMMVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218438
• PubChem CID: 49651962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.065707
• LogD (pH = 7.4): -1.6988319
• Log P: 0.028962728
• Molar Refractivity: 67.8304 cm^3
• Polarizability: 22.176567 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true