N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C12H14FN3O3S — CID 64781666

IUPACN-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C12H14FN3O3S/c1-7-12(8(2)16(3)14-7)20(18,19)15-9-4-5-11(17)10(13)6-9/h4-6,15,17H,1-3H3
InChIKeyXRNPQYRONXYXLF-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.68
Rot. Bonds3

About N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 64781666) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID64781666
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC NameN-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C12H14FN3O3S/c1-7-12(8(2)16(3)14-7)20(18,19)15-9-4-5-11(17)10(13)6-9/h4-6,15,17H,1-3H3
InChIKeyXRNPQYRONXYXLF-UHFFFAOYSA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 64781666) is N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is XRNPQYRONXYXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-7-12(8(2)16(3)14-7)20(18,19)15-9-4-5-11(17)10(13)6-9/h4-6,15,17H,1-3H3.
What are the key properties of N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 299.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 64781666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).