N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 30939
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1n(cc(c1)CNC1CC1)C
• Canonical SMILES: Cn1ncc(c1)CNC1CC1
• InChI: InChI=1S/C8H13N3/c1-11-6-7(5-10-11)4-9-8-2-3-8/h5-6,8-9H,2-4H2,1H3
• InChIKey: TXOZZTPJCYYMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine; Cyclopropyl-(1-methyl-1H-pyrazol-4-ylmethyl)-amine

Database IDs

• CAS Number: 1100954-16-2
• MDL Number: MFCD08691728
• PubChem SID: 160994246
• PubChem CID: 26722637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5589497
• LogD (pH = 7.4): -1.0162798
• Log P: 0.42501923
• Molar Refractivity: 55.4206 cm^3
• Polarizability: 17.054916 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false