1-(pentan-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 57431
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(c(ccn1)N)C(CC)CC
• Canonical SMILES: CCC(n1nccc1N)CC
• InChI: InChI=1S/C8H15N3/c1-3-7(4-2)11-8(9)5-6-10-11/h5-7H,3-4,9H2,1-2H3
• InChIKey: QBYQURHAANTNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentan-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(pentan-3-yl)pyrazol-3-amine
• Synonyms: 1-(1-Ethylpropyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 90206-24-9
• MDL Number: MFCD08457389
• PubChem SID: 162062194
• PubChem CID: 16787419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4764005
• LogD (pH = 7.4): 1.4798545
• Log P: 1.4798987
• Molar Refractivity: 57.1305 cm^3
• Polarizability: 17.395042 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false