1-[(4-tert-butylphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 249995
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(c(ccn1)N)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1ccnn1Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H19N3/c1-14(2,3)12-6-4-11(5-7-12)10-17-13(15)8-9-16-17/h4-9H,10,15H2,1-3H3
• InChIKey: AVDQVRFFOMTZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-tert-butylphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-tert-butylbenzyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD07330842
• PubChem SID: 164305905
• PubChem CID: 4962849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9276044
• LogD (pH = 7.4): 2.9309573
• Log P: 2.9310002
• Molar Refractivity: 82.1936 cm^3
• Polarizability: 26.924665 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%