2-[4-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117730
• Molecular Formular: C12H21N5O2
• Molecular Mass: 267.32744
• Monoisotopic Mass: 267.16952494
• SMILES: c1(c(nn(c1)C)OC)C(=O)N1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)C(=O)c1cn(nc1OC)C
• InChI: InChI=1S/C12H21N5O2/c1-15-9-10(11(14-15)19-2)12(18)17-7-5-16(4-3-13)6-8-17/h9H,3-8,13H2,1-2H3
• InChIKey: IECQNWIIANKLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(3-methoxy-1-methylpyrazole-4-carbonyl)piperazin-1-yl]ethanamine
• Synonyms: (2-{4-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)carbonyl]piperazin-1-yl}ethyl)amine

Database IDs

• MDL Number: MFCD16653284
• PubChem SID: 162102685
• PubChem CID: 45496690

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8270533
• LogD (pH = 7.4): -2.7540827
• Log P: -0.8139797
• Molar Refractivity: 84.6098 cm^3
• Polarizability: 27.665077 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.654

Product Information

• Purity: 95+%