5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde

C17H14F2N2O3 — CID 123964475

IUPAC5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(O)cc2F)c(-c2c(C)oc(F)c2C)c1C=O
InChIInChI=1S/C17H14F2N2O3/c1-8-15(10(3)24-17(8)19)16-12(7-22)9(2)20-21(16)14-5-4-11(23)6-13(14)18/h4-7,23H,1-3H3
InChIKeyHIOIWMSUVJVRMH-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.85
Rot. Bonds3

About 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde

5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 123964475) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID123964475
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(O)cc2F)c(-c2c(C)oc(F)c2C)c1C=O
InChIInChI=1S/C17H14F2N2O3/c1-8-15(10(3)24-17(8)19)16-12(7-22)9(2)20-21(16)14-5-4-11(23)6-13(14)18/h4-7,23H,1-3H3
InChIKeyHIOIWMSUVJVRMH-UHFFFAOYSA-N
XLogP3.85
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde (CID 123964475) is 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2ccc(O)cc2F)c(-c2c(C)oc(F)c2C)c1C=O.
What is the InChIKey of 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is HIOIWMSUVJVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c1-8-15(10(3)24-17(8)19)16-12(7-22)9(2)20-21(16)14-5-4-11(23)6-13(14)18/h4-7,23H,1-3H3.
What are the key properties of 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 332.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 123964475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).