3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid

C13H13FN2O4S — CID 62127980

IUPAC3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
SMILESCCn1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)cn1
InChIInChI=1S/C13H13FN2O4S/c1-2-16-7-9(6-15-16)8-21(19,20)12-5-10(13(17)18)3-4-11(12)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyVPGVULBFXARTDX-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.71
Rot. Bonds5

About 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid

3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid (PubChem CID 62127980) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
PubChem CID62127980
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
SMILESCCn1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)cn1
InChIInChI=1S/C13H13FN2O4S/c1-2-16-7-9(6-15-16)8-21(19,20)12-5-10(13(17)18)3-4-11(12)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyVPGVULBFXARTDX-UHFFFAOYSA-N
XLogP1.71
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82866210
5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
CID 81176090
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
CID 81190766
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711011
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
4-ethyl-3-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 56813250
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid (CID 62127980) is 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid is CCn1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid?
The InChIKey is VPGVULBFXARTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-2-16-7-9(6-15-16)8-21(19,20)12-5-10(13(17)18)3-4-11(12)14/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid?
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid is sourced from PubChem (CID 62127980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).