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

• ChemBase ID: 306744
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1(ncc(c1)CNC1CC1)c1ccccc1
• Canonical SMILES: N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C13H15N3/c1-2-4-13(5-3-1)16-10-11(9-15-16)8-14-12-6-7-12/h1-5,9-10,12,14H,6-8H2
• InChIKey: CFSWGPKIUBEZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(1-phenylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-[(1-phenyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

Database IDs

• MDL Number: MFCD08691447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.884439
• LogD (pH = 7.4): 0.67592
• Log P: 2.0829778
• Molar Refractivity: 64.8789 cm^3
• Polarizability: 25.60527 Å^3
• Polar Surface Area: 29.85 Å^2