1-(azetidin-3-yl)-4-methyl-1H-pyrazole dihydrochloride

• ChemBase ID: 273853
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1(ncc(c1)C)C1CNC1.Cl.Cl
• Canonical SMILES: Cc1cnn(c1)C1CNC1.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-6-2-9-10(5-6)7-3-8-4-7;;/h2,5,7-8H,3-4H2,1H3;2*1H
• InChIKey: CMFUZVPPDGMPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)-4-methyl-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 1-(azetidin-3-yl)-4-methylpyrazole dihydrochloride
• Synonyms: 1-(azetidin-3-yl)-4-methyl-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD18785568
• PubChem SID: 164329763
• PubChem CID: 54592946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6555943
• LogD (pH = 7.4): -1.289074
• Log P: 0.43836597
• Molar Refractivity: 50.4282 cm^3
• Polarizability: 15.139447 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%