2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetamide

• ChemBase ID: 79315
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: n1(c(c2c(n1)CCCC2)N(C(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)N(c1n(C)nc2c1CCCC2)C
• InChI: InChI=1S/C11H16ClN3O/c1-14(10(16)7-12)11-8-5-3-4-6-9(8)13-15(11)2/h3-7H2,1-2H3
• InChIKey: GRSCHHGBJFRUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)acetamide
• Synonyms: N1-methyl-N1-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00816889
• PubChem SID: 162044078
• PubChem CID: 2774960

CALCULATED PROPERTIES

• Acid pKa: 16.668613
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4553127
• LogD (pH = 7.4): 1.4556826
• Log P: 1.4556873
• Molar Refractivity: 74.0052 cm^3
• Polarizability: 23.975515 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true