5-amino-2-cyclohexyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 57818
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1([nH]c(cc1=O)N)C1CCCCC1
• Canonical SMILES: Nc1cc(=O)n([nH]1)C1CCCCC1
• InChI: InChI=1S/C9H15N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h6-7,11H,1-5,10H2
• InChIKey: RTDUYRANRMHFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-cyclohexyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-amino-2-cyclohexyl-1H-pyrazol-3-one
• Synonyms: 5-Amino-2-cyclohexyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD13248722
• PubChem SID: 162062581
• PubChem CID: 46318268

CALCULATED PROPERTIES

• Acid pKa: 7.341164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7456216
• LogD (pH = 7.4): -0.74542004
• Log P: 0.7149178
• Molar Refractivity: 70.4885 cm^3
• Polarizability: 19.103264 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false