4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol

C17H16FN3O3 — CID 88851074

IUPAC4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
SMILESCc1coc(C)c1-c1c(/C=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H16FN3O3/c1-9-8-24-11(3)16(9)17-13(7-19-23)10(2)20-21(17)15-5-4-12(22)6-14(15)18/h4-8,22-23H,1-3H3/b19-7+
InChIKeyUDMYETKEXKRQRO-FBCYGCLPSA-N
MW329.33 g/mol
LogP3.71
Rot. Bonds3

About 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol

4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol (PubChem CID 88851074) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
PubChem CID88851074
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
SMILESCc1coc(C)c1-c1c(/C=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H16FN3O3/c1-9-8-24-11(3)16(9)17-13(7-19-23)10(2)20-21(17)15-5-4-12(22)6-14(15)18/h4-8,22-23H,1-3H3/b19-7+
InChIKeyUDMYETKEXKRQRO-FBCYGCLPSA-N
XLogP3.71
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
The IUPAC name of 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol (CID 88851074) is 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol.
What is the SMILES notation for 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
The canonical SMILES for 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol is Cc1coc(C)c1-c1c(/C=N/O)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
The InChIKey is UDMYETKEXKRQRO-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-9-8-24-11(3)16(9)17-13(7-19-23)10(2)20-21(17)15-5-4-12(22)6-14(15)18/h4-8,22-23H,1-3H3/b19-7+.
What are the key properties of 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol has a molecular weight of 329.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dimethylfuran-3-yl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol is sourced from PubChem (CID 88851074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).