3-(2-methylpropyl)-1H-pyrazol-5-amine

• ChemBase ID: 261381
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1[nH]c(cc1CC(C)C)N
• Canonical SMILES: CC(Cc1cc([nH]n1)N)C
• InChI: InChI=1S/C7H13N3/c1-5(2)3-6-4-7(8)10-9-6/h4-5H,3H2,1-2H3,(H3,8,9,10)
• InChIKey: QDBRDMCFYCUCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1H-pyrazol-5-amine; 5-(2-methylpropyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(2-methylpropyl)-2H-pyrazol-3-amine; 5-(2-methylpropyl)-1H-pyrazol-3-amine
• Synonyms: 3-(2-methylpropyl)-1H-pyrazol-5-amine; 5-isobutyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 1000896-88-7
• MDL Number: MFCD10695208
• PubChem SID: 164317291
• PubChem CID: 23552428

CALCULATED PROPERTIES

• Acid pKa: 14.680614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.473143
• LogD (pH = 7.4): 1.4963291
• Log P: 1.4966328
• Molar Refractivity: 43.5826 cm^3
• Polarizability: 15.5493555 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%