1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 17382
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c12c(ccc(c1)Cn1c(ccn1)N)OCO2
• Canonical SMILES: Nc1ccnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H11N3O2/c12-11-3-4-13-14(11)6-8-1-2-9-10(5-8)16-7-15-9/h1-5H,6-7,12H2
• InChIKey: NTKYUIFXDRHQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethyl)pyrazol-3-amine
• Synonyms: 2-Benzo[1,3]dioxol-5-ylmethyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD07643287
• PubChem SID: 160980689
• PubChem CID: 5200391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0057817
• LogD (pH = 7.4): 1.0091347
• Log P: 1.0091776
• Molar Refractivity: 69.2946 cm^3
• Polarizability: 22.107704 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false