4-(aminomethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 306583
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: N1=C(C(C(=O)N1)CN)C
• Canonical SMILES: NCC1C(=NNC1=O)C
• InChI: InChI=1S/C5H9N3O/c1-3-4(2-6)5(9)8-7-3/h4H,2,6H2,1H3,(H,8,9)
• InChIKey: SLRAMJQVDAKORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4-(aminomethyl)-5-methyl-2,4-dihydropyrazol-3-one
• Synonyms: 4-(aminomethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 1177281-29-6
• MDL Number: MFCD20502460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.113909
• LogD (pH = 7.4): -2.8273144
• Log P: -1.1996006
• Molar Refractivity: 32.8249 cm^3
• Polarizability: 12.705989 Å^3
• Polar Surface Area: 67.48 Å^2