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

C17H15FN2O3 — CID 141296741

IUPAC5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1coc(C)c1-c1c(C=O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H15FN2O3/c1-9-8-23-11(3)16(9)17-13(7-21)10(2)19-20(17)15-5-4-12(22)6-14(15)18/h4-8,22H,1-3H3
InChIKeyVKWHFGMXERPFIE-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.71
Rot. Bonds3

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

5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 141296741) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID141296741
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1coc(C)c1-c1c(C=O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H15FN2O3/c1-9-8-23-11(3)16(9)17-13(7-21)10(2)19-20(17)15-5-4-12(22)6-14(15)18/h4-8,22H,1-3H3
InChIKeyVKWHFGMXERPFIE-UHFFFAOYSA-N
XLogP3.71
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 123964475
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(nitrosomethyl)pyrazol-1-yl]-3-fluorophenol
CID 123411651
4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 59945485
5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 67120037
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol
CID 138556700
3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol
CID 87343705
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde
CID 88851136
3,5-dibromo-1-(2,4-difluorophenyl)pyrazole-4-carbaldehyde
CID 87406497
3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde
CID 43822515
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenol
CID 53219249
5-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 87734412
1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 43531744

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde (CID 141296741) is 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde is Cc1coc(C)c1-c1c(C=O)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is VKWHFGMXERPFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-9-8-23-11(3)16(9)17-13(7-21)10(2)19-20(17)15-5-4-12(22)6-14(15)18/h4-8,22H,1-3H3.
What are the key properties of 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde?
5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 314.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 141296741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).