2-(5-formamido-1H-pyrazol-1-yl)ethyl formate

• ChemBase ID: 286874
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: O=COCCn1nccc1NC=O
• Canonical SMILES: O=COCCn1nccc1NC=O
• InChI: InChI=1S/C7H9N3O3/c11-5-8-7-1-2-9-10(7)3-4-13-6-12/h1-2,5-6H,3-4H2,(H,8,11)
• InChIKey: ADNBFDFIEWMUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-formamido-1H-pyrazol-1-yl)ethyl formate
• IUPAC Traditional name: 2-(5-formamidopyrazol-1-yl)ethyl formate
• Synonyms: 2-(5-Formamido-1H-pyrazol-1-yl)ethyl formate

Database IDs

• CAS Number: 116856-18-9
• PubChem SID: 180672405
• PubChem CID: 14996567

CALCULATED PROPERTIES

• Acid pKa: 14.041682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6183466
• LogD (pH = 7.4): -0.6182679
• Log P: -0.61826676
• Molar Refractivity: 55.5405 cm^3
• Polarizability: 16.606619 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%