3-(2,3,3-trimethylbutyl)-1H-pyrazol-5-amine

• ChemBase ID: 285518
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1[nH]c(cc1CC(C(C)(C)C)C)N
• Canonical SMILES: CC(C(C)(C)C)Cc1cc([nH]n1)N
• InChI: InChI=1S/C10H19N3/c1-7(10(2,3)4)5-8-6-9(11)13-12-8/h6-7H,5H2,1-4H3,(H3,11,12,13)
• InChIKey: RVWZQJWLAVUWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,3-trimethylbutyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2,3,3-trimethylbutyl)-2H-pyrazol-3-amine
• Synonyms: 3-(2,3,3-trimethylbutyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD18894984
• PubChem SID: 180671049
• PubChem CID: 63834518

CALCULATED PROPERTIES

• Acid pKa: 14.676091
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1042624
• LogD (pH = 7.4): 2.1325507
• Log P: 2.1329236
• Molar Refractivity: 55.6918 cm^3
• Polarizability: 21.080875 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%