2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 58528
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: n1(c(c(c(n1)C)CC)C)C(C)C(=O)N
• Canonical SMILES: CCc1c(C)nn(c1C)C(C(=O)N)C
• InChI: InChI=1S/C10H17N3O/c1-5-9-6(2)12-13(7(9)3)8(4)10(11)14/h8H,5H2,1-4H3,(H2,11,14)
• InChIKey: NSMFDRKRMIFBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: 2-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanamide

Database IDs

• MDL Number: MFCD15146493
• PubChem SID: 162063291
• PubChem CID: 46318347

CALCULATED PROPERTIES

• Acid pKa: 15.967038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9278203
• LogD (pH = 7.4): 0.92980695
• Log P: 0.92983234
• Molar Refractivity: 66.7455 cm^3
• Polarizability: 21.003824 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false