2-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 31948
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(cc1C)C)c1c(N)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1N
• InChI: InChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-6-4-3-5-10(11)12/h3-7H,12H2,1-2H3
• InChIKey: WPGFYAUWKUKJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)aniline
• Synonyms: 2-(3,5-Dimethyl-pyrazol-1-yl)-phenylamine; 2-(3,5-Dimethyl-1H-pyrazol-1-yl)aniline; 2-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

Database IDs

• CAS Number: 60418-47-5
• MDL Number: MFCD08696361
• PubChem SID: 160995255
• PubChem CID: 12288004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5347326
• LogD (pH = 7.4): 1.5607282
• Log P: 1.5610698
• Molar Refractivity: 58.8613 cm^3
• Polarizability: 22.089298 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.907

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H13N3

DETAILS

Sigma Aldrich - CBR00397

Other Notes
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Legal Information
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