N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-chloropropanamide

• ChemBase ID: 236356
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)C(Cl)C
• Canonical SMILES: CCC(n1nccc1NC(=O)C(Cl)C)C
• InChI: InChI=1S/C10H16ClN3O/c1-4-7(2)14-9(5-6-12-14)13-10(15)8(3)11/h5-8H,4H2,1-3H3,(H,13,15)
• InChIKey: QDHSSHZCWDNOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-chloropropanamide
• IUPAC Traditional name: 2-chloro-N-[2-(sec-butyl)pyrazol-3-yl]propanamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD06360132
• PubChem SID: 164292266
• PubChem CID: 5018500

CALCULATED PROPERTIES

• Acid pKa: 13.077202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.130048
• LogD (pH = 7.4): 2.1301188
• Log P: 2.1301208
• Molar Refractivity: 72.0162 cm^3
• Polarizability: 23.01155 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%