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

• ChemBase ID: 283183
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: c1c(n[nH]c1N)C(CC)CCCC
• Canonical SMILES: CCCCC(c1n[nH]c(c1)N)CC
• InChI: InChI=1S/C10H19N3/c1-3-5-6-8(4-2)9-7-10(11)13-12-9/h7-8H,3-6H2,1-2H3,(H3,11,12,13)
• InChIKey: FITREMZWOJSQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11194935
• PubChem SID: 180668714
• PubChem CID: 43125592

CALCULATED PROPERTIES

• Acid pKa: 14.616786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6681232
• LogD (pH = 7.4): 2.6906667
• Log P: 2.6909618
• Molar Refractivity: 55.896 cm^3
• Polarizability: 21.080528 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%