5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 146048
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: Cc1cc(=O)[nH][nH]1
• Canonical SMILES: Cc1[nH][nH]c(=O)c1
• InChI: InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H,1H3,(H2,5,6,7)
• InChIKey: WGVHNCAJPFIFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-1,2-dihydropyrazol-3-one
• Synonyms: 3-Methyl-3-pyrazolin-5-one; 5-methyl-2,3-dihydro-1H-pyrazol-3-one; 3-甲基-3-吡唑啉-5-酮

Database IDs

• CAS Number: 4344-87-0
• MDL Number: MFCD00010705
• PubChem SID: 24858293; 162240247
• PubChem CID: 319771

CALCULATED PROPERTIES

• Acid pKa: 8.248974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.605484
• LogD (pH = 7.4): -0.6586141
• Log P: -0.6047568
• Molar Refractivity: 37.4607 cm^3
• Polarizability: 9.508455 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 223-225 °C(lit.)
• Hydrophobicity(logP): 0.204

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 303062

Packaging
25, 100 g in glass bottle