1-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 245049
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1(c(ccn1)N)Cc1cc2c(c(c1)Cl)OCO2
• Canonical SMILES: Clc1cc(cc2c1OCO2)Cn1nccc1N
• InChI: InChI=1S/C11H10ClN3O2/c12-8-3-7(4-9-11(8)17-6-16-9)5-15-10(13)1-2-14-15/h1-4H,5-6,13H2
• InChIKey: PFDPWTKLUOELOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]pyrazol-3-amine
• Synonyms: 1-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11182067
• PubChem SID: 164300959
• PubChem CID: 43143717

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6098261
• LogD (pH = 7.4): 1.6131793
• Log P: 1.6132222
• Molar Refractivity: 74.0994 cm^3
• Polarizability: 24.050594 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%