[1-(3-methylphenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 28360
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)CN)c1cc(ccc1)C
• Canonical SMILES: NCc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C11H13N3/c1-9-3-2-4-11(5-9)14-8-10(6-12)7-13-14/h2-5,7-8H,6,12H2,1H3
• InChIKey: OVDUYNRSBLFGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methylphenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(3-methylphenyl)pyrazol-4-yl]methanamine
• Synonyms: 1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]methanamine; [1-(3-Methylphenyl)-1H-pyrazol-4-yl]methylamine

Database IDs

• CAS Number: 400876-68-8
• MDL Number: MFCD03085815
• PubChem SID: 160991667
• PubChem CID: 818480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2188382
• LogD (pH = 7.4): 0.059539773
• Log P: 1.6982541
• Molar Refractivity: 57.9343 cm^3
• Polarizability: 22.572475 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false