N-(1H-pyrazol-3-ylmethylidene)hydroxylamine

• ChemBase ID: 84527
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1c(cc[nH]1)/C=N/O
• Canonical SMILES: O/N=C/c1cc[nH]n1
• InChI: InChI=1S/C4H5N3O/c8-6-3-4-1-2-5-7-4/h1-3,8H,(H,5,7)
• InChIKey: UIWLGDMTACIZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrazol-3-ylmethylidene)hydroxylamine
• IUPAC Traditional name: N-(1H-pyrazol-3-ylmethylidene)hydroxylamine
• Synonyms: 1H-pyrazole-3-carboxaldehyde oxime

Database IDs

• MDL Number: MFCD01570791
• PubChem SID: 162071643
• PubChem CID: 5818409

CALCULATED PROPERTIES

• Acid pKa: 8.34556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67270595
• LogD (pH = 7.4): 0.6269164
• Log P: 0.673955
• Molar Refractivity: 29.7659 cm^3
• Polarizability: 10.441183 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true