1-(2-methylpropyl)-5-(propan-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 245600
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1(c(c(cn1)N)C(C)C)CC(C)C
• Canonical SMILES: CC(Cn1ncc(c1C(C)C)N)C
• InChI: InChI=1S/C10H19N3/c1-7(2)6-13-10(8(3)4)9(11)5-12-13/h5,7-8H,6,11H2,1-4H3
• InChIKey: IGAHNKCZXSNXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-(propan-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 5-isopropyl-1-(2-methylpropyl)pyrazol-4-amine
• Synonyms: 1-(2-methylpropyl)-5-(propan-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD21773870
• PubChem SID: 164301510
• PubChem CID: 66441427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9034666
• LogD (pH = 7.4): 1.9035387
• Log P: 1.9035397
• Molar Refractivity: 67.5513 cm^3
• Polarizability: 21.001942 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.826

Product Information

• Purity: 95%