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

• ChemBase ID: 257061
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(n(ncc1)CCCC)N
• Canonical SMILES: CCCCn1nccc1N
• InChI: InChI=1S/C7H13N3/c1-2-3-6-10-7(8)4-5-9-10/h4-5H,2-3,6,8H2,1H3
• InChIKey: IQMRCZGRXUSTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-17-2
• MDL Number: MFCD06805182
• PubChem SID: 164312971
• PubChem CID: 642216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9816126
• LogD (pH = 7.4): 0.9853224
• Log P: 0.9853699
• Molar Refractivity: 52.7887 cm^3
• Polarizability: 15.553891 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%