2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 260525
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: c1(cn(nc1)C)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C8H12ClN3O/c1-11(8(13)3-9)5-7-4-10-12(2)6-7/h4,6H,3,5H2,1-2H3
• InChIKey: WMGAJCBEASEFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD04968645
• PubChem SID: 164316435
• PubChem CID: 19619337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10666044
• LogD (pH = 7.4): 0.106739774
• Log P: 0.10674079
• Molar Refractivity: 62.5285 cm^3
• Polarizability: 19.361692 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%