4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid

C13H13FN2O4S — CID 171906132

IUPAC4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid
SMILESCCS(=O)(=O)n1cc(-c2cc(F)c(C(=O)O)cc2C)cn1
InChIInChI=1S/C13H13FN2O4S/c1-3-21(19,20)16-7-9(6-15-16)10-5-12(14)11(13(17)18)4-8(10)2/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyODVHEXIXRDEFRC-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.89
Rot. Bonds4

About 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid

4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid (PubChem CID 171906132) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid
PubChem CID171906132
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid
SMILESCCS(=O)(=O)n1cc(-c2cc(F)c(C(=O)O)cc2C)cn1
InChIInChI=1S/C13H13FN2O4S/c1-3-21(19,20)16-7-9(6-15-16)10-5-12(14)11(13(17)18)4-8(10)2/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyODVHEXIXRDEFRC-UHFFFAOYSA-N
XLogP1.89
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
The IUPAC name of 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid (CID 171906132) is 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
The canonical SMILES for 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid is CCS(=O)(=O)n1cc(-c2cc(F)c(C(=O)O)cc2C)cn1.
What is the InChIKey of 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
The InChIKey is ODVHEXIXRDEFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-3-21(19,20)16-7-9(6-15-16)10-5-12(14)11(13(17)18)4-8(10)2/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 171906132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).