[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 261774
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(ncc(c1)CN)c1cc(Cl)ccc1
• Canonical SMILES: NCc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H10ClN3/c11-9-2-1-3-10(4-9)14-7-8(5-12)6-13-14/h1-4,6-7H,5,12H2
• InChIKey: FROXYDQDKDAPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-chlorophenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(3-chlorophenyl)pyrazol-4-yl]methanamine
• Synonyms: [1-(3-chlorophenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD09703162
• PubChem SID: 164317684
• PubChem CID: 20983371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1282067
• LogD (pH = 7.4): 0.1501961
• Log P: 1.7888775
• Molar Refractivity: 57.6979 cm^3
• Polarizability: 22.63168 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%