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

• ChemBase ID: 306751
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(ncc(c1)CN)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN
• InChI: InChI=1S/C11H13N3O/c1-15-11-4-2-3-10(5-11)14-8-9(6-12)7-13-14/h2-5,7-8H,6,12H2,1H3
• InChIKey: KQJJFDIEMLIASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(3-methoxyphenyl)pyrazol-4-yl]methanamine
• Synonyms: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• CAS Number: 1015845-54-1
• MDL Number: MFCD08059756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8899143
• LogD (pH = 7.4): -0.61148655
• Log P: 1.0271615
• Molar Refractivity: 59.3563 cm^3
• Polarizability: 23.295464 Å^3
• Polar Surface Area: 53.07 Å^2