[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methanamine

• ChemBase ID: 101426
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(ccn1C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C11H13N3/c1-14-6-5-11(13-14)10-4-2-3-9(7-10)8-12/h2-7H,8,12H2,1H3
• InChIKey: IQTQCEKSCNRLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-methyl-1H-pyrazol-3-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1-methylpyrazol-3-yl)phenyl]methanamine
• Synonyms: 3-(1-methyl-1H-pyrazol-3-yl)benzylamine

Database IDs

• CAS Number: 910037-10-4
• MDL Number: MFCD09025905
• PubChem SID: 162087624
• PubChem CID: 24229631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4144459
• LogD (pH = 7.4): -0.3797063
• Log P: 1.55995
• Molar Refractivity: 68.199 cm^3
• Polarizability: 23.281828 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%