[1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 144040
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: Cc1ccccc1n1cc(cn1)CN
• Canonical SMILES: NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C11H13N3/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13-14/h2-5,7-8H,6,12H2,1H3
• InChIKey: FTYROQMIVBSMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(2-methylphenyl)pyrazol-4-yl]methanamine
• Synonyms: 1-[1-(2-Methylphenyl)-1H-pyrazol-4-yl]methanamine; 1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• CAS Number: 400756-82-3
• MDL Number: MFCD05864520
• PubChem SID: 162238257
• PubChem CID: 24704103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2187843
• LogD (pH = 7.4): 0.059755523
• Log P: 1.6982541
• Molar Refractivity: 57.9343 cm^3
• Polarizability: 22.57224 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H13N3

DETAILS

Sigma Aldrich - CBR00115

Other Notes
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Legal Information
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