methyl[(5-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 25107
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(cn[nH]1)CNC)c1ccccc1
• Canonical SMILES: CNCc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-12-7-10-8-13-14-11(10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,13,14)
• InChIKey: KZUVPCGHXREZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(3-phenyl-2H-pyrazol-4-yl)methyl]amine
• Synonyms: N-methyl-1-(5-phenyl-1H-pyrazol-4-yl)methanamine; N-Methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]amine

Database IDs

• MDL Number: MFCD08691429; MFCD08700743
• PubChem SID: 160988414
• PubChem CID: 23005763

CALCULATED PROPERTIES

• Acid pKa: 13.201057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7468827
• LogD (pH = 7.4): -0.5472239
• Log P: 1.4030051
• Molar Refractivity: 58.0071 cm^3
• Polarizability: 23.361261 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false