4-(3-methyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 55948
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nc(cc1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1ccc(n1)C
• InChI: InChI=1S/C10H11N3/c1-8-6-7-13(12-8)10-4-2-9(11)3-5-10/h2-7H,11H2,1H3
• InChIKey: GNUWZNUHWMLDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-(3-methylpyrazol-1-yl)aniline
• Synonyms: 4-(3-methyl-1H-pyrazol-1-yl)aniline; [4-(3-Methyl-1H-pyrazol-1-yl)phenyl]amine

Database IDs

• CAS Number: 53006-55-6
• MDL Number: MFCD03768864
• PubChem SID: 162060711
• PubChem CID: 350327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2247436
• LogD (pH = 7.4): 1.3594856
• Log P: 1.3615085
• Molar Refractivity: 53.7116 cm^3
• Polarizability: 20.320164 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false