2-chloro-N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 260530
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1(c(NC(=O)CCl)ccn1)C(C1CC1)C
• Canonical SMILES: ClCC(=O)Nc1ccnn1C(C1CC1)C
• InChI: InChI=1S/C10H14ClN3O/c1-7(8-2-3-8)14-9(4-5-12-14)13-10(15)6-11/h4-5,7-8H,2-3,6H2,1H3,(H,13,15)
• InChIKey: AWRATXLUMIOEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(1-cyclopropylethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[(3E)-2-(1-cyclopropylethyl)-2,3-dihydro-1H-pyrazol-3-ylidene]acetamide

Database IDs

• MDL Number: MFCD13195817
• PubChem SID: 164316440
• PubChem CID: 45791611

CALCULATED PROPERTIES

• Acid pKa: 13.1457205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4625307
• LogD (pH = 7.4): 1.4626017
• Log P: 1.4626033
• Molar Refractivity: 70.1917 cm^3
• Polarizability: 22.298147 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%