methyl 3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}propanoate

• ChemBase ID: 124083
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: n1(nc(cc1C)C)CCNCCC(=O)OC
• Canonical SMILES: COC(=O)CCNCCn1nc(cc1C)C
• InChI: InChI=1S/C11H19N3O2/c1-9-8-10(2)14(13-9)7-6-12-5-4-11(15)16-3/h8,12H,4-7H2,1-3H3
• InChIKey: UGQQMKXNVRIOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}propanoate
• Synonyms: methyl 3-((2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)amino)propanoate

Database IDs

• PubChem SID: 162218436
• PubChem CID: 49651960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.866368
• LogD (pH = 7.4): -1.4961057
• Log P: 0.22852404
• Molar Refractivity: 72.9801 cm^3
• Polarizability: 23.934927 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true