2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 308948
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1(N=C(CC1)C)CC(=O)O
• Canonical SMILES: CC1=NN(CC1)CC(=O)O
• InChI: InChI=1S/C6H10N2O2/c1-5-2-3-8(7-5)4-6(9)10/h2-4H2,1H3,(H,9,10)
• InChIKey: ISFNUWXLUBPTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1134333-91-7
• MDL Number: MFCD12030883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9083458
• LogD (pH = 7.4): -3.6222265
• Log P: -0.9280522
• Molar Refractivity: 35.5702 cm^3
• Polarizability: 13.778547 Å^3
• Polar Surface Area: 52.9 Å^2