[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine hydrochloride

• ChemBase ID: 144073
• Molecular Formular: C12H15ClFN3
• Molecular Mass: 255.7190032
• Monoisotopic Mass: 255.0938534
• SMILES: Cc1c(c(n(n1)c1ccc(cc1)F)C)CN.Cl
• Canonical SMILES: NCc1c(C)nn(c1C)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H14FN3.ClH/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11;/h3-6H,7,14H2,1-2H3;1H
• InChIKey: TUMSAPBILBJOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanamine hydrochloride
• Synonyms: 1-[1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD13186037
• PubChem SID: 162238290
• PubChem CID: 53398848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2596235
• LogD (pH = 7.4): 0.0163586
• Log P: 1.6584662
• Molar Refractivity: 62.8507 cm^3
• Polarizability: 23.939985 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): C12H15ClFN3

DETAILS

Sigma Aldrich - CBR00742

Other Notes
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Legal Information
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