2-chloro-N-(1-propyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 260545
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: c1(n(ncc1)CCC)NC(=O)CCl
• Canonical SMILES: CCCn1nccc1NC(=O)CCl
• InChI: InChI=1S/C8H12ClN3O/c1-2-5-12-7(3-4-10-12)11-8(13)6-9/h3-4H,2,5-6H2,1H3,(H,11,13)
• InChIKey: VGFIIMADDPCLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-propyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-propylpyrazol-3-yl)acetamide
• Synonyms: 2-chloro-N-(1-propyl-1H-pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD13195818
• PubChem SID: 164316455
• PubChem CID: 45791612

CALCULATED PROPERTIES

• Acid pKa: 13.169761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1447036
• LogD (pH = 7.4): 1.1447797
• Log P: 1.1447814
• Molar Refractivity: 63.1035 cm^3
• Polarizability: 19.356009 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%