4-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 143954
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: Cc1c(c([nH]n1)N)c1ccccc1OC
• Canonical SMILES: COc1ccccc1c1c(N)[nH]nc1C
• InChI: InChI=1S/C11H13N3O/c1-7-10(11(12)14-13-7)8-5-3-4-6-9(8)15-2/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: SXSXFYAJYMOMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2-methoxyphenyl)-5-methyl-2H-pyrazol-3-amine
• Synonyms: 4-(2-Methoxyphenyl)-3-methyl-1H-pyrazol-5-amine; 4-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 895010-58-9
• MDL Number: MFCD16305360; MFCD06135859
• PubChem SID: 162238171
• PubChem CID: 16653075

CALCULATED PROPERTIES

• Polarizability: 23.51186 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.445277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1401452
• LogD (pH = 7.4): 1.1584803
• Log P: 1.1587192
• Molar Refractivity: 59.89 cm^3

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H13N3O

DETAILS

Sigma Aldrich - CBR00533

Other Notes
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Legal Information
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