5-(1H-pyrazol-1-ylmethyl)furan-2-carbohydrazide

• ChemBase ID: 27323
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c1(C(=O)NN)oc(cc1)Cn1nccc1
• Canonical SMILES: NNC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C9H10N4O2/c10-12-9(14)8-3-2-7(15-8)6-13-5-1-4-11-13/h1-5H,6,10H2,(H,12,14)
• InChIKey: KRYLHKLNUXTQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-1-ylmethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(pyrazol-1-ylmethyl)furan-2-carbohydrazide
• Synonyms: 5-(1H-Pyrazol-1-ylmethyl)-2-furohydrazide

Database IDs

• MDL Number: MFCD02253818
• PubChem SID: 160990630
• PubChem CID: 3259634

CALCULATED PROPERTIES

• Acid pKa: 13.649128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34064254
• LogD (pH = 7.4): -0.34001684
• Log P: -0.34000865
• Molar Refractivity: 65.4049 cm^3
• Polarizability: 19.70018 Å^3
• Polar Surface Area: 86.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false