3-butyl-1H-pyrazol-5-amine

• ChemBase ID: 262721
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1[nH]c(cc1CCCC)N
• Canonical SMILES: CCCCc1cc([nH]n1)N
• InChI: InChI=1S/C7H13N3/c1-2-3-4-6-5-7(8)10-9-6/h5H,2-4H2,1H3,(H3,8,9,10)
• InChIKey: KLEIWKYPWDZGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-butyl-2H-pyrazol-3-amine
• Synonyms: 3-butyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD10695066
• PubChem SID: 164318631
• PubChem CID: 12209635

CALCULATED PROPERTIES

• Acid pKa: 14.694944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2283658
• LogD (pH = 7.4): 1.258441
• Log P: 1.2588382
• Molar Refractivity: 42.1195 cm^3
• Polarizability: 15.554207 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%