3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 257634
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: n1(nc(cc1N)C(C)(C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H16ClN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3
• InChIKey: IWCLOZVCLBLBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-amine
• Synonyms: 3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 895042-70-3
• MDL Number: MFCD04115099
• PubChem SID: 164313544
• PubChem CID: 2973588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8486063
• LogD (pH = 7.4): 3.8543074
• Log P: 3.8543806
• Molar Refractivity: 71.4721 cm^3
• Polarizability: 27.687712 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.919

Product Information

• Purity: 95%; 98%