1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase ID: 25244
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: c1(cn(nc1)C)CN1CCNCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCNCC1
• InChI: InChI=1S/C9H16N4/c1-12-7-9(6-11-12)8-13-4-2-10-3-5-13/h6-7,10H,2-5,8H2,1H3
• InChIKey: QQINQSPEYDVMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]piperazine
• Synonyms: 1-[(1-Methyl-1H-pyrazol-4-yl)methyl]piperazine; 1-(1-Methyl-1H-pyrazol-4-ylmethyl)piperazine

Database IDs

• CAS Number: 1001757-59-0
• MDL Number: MFCD02254041
• PubChem SID: 160988551
• PubChem CID: 7022272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.336932
• LogD (pH = 7.4): -2.0147748
• Log P: -0.19342571
• Molar Refractivity: 64.2595 cm^3
• Polarizability: 20.423841 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.01

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%