2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid

C14H15FN2O4S — CID 171906133

IUPAC2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1-c1cnn(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H15FN2O4S/c1-8(2)22(20,21)17-7-10(6-16-17)11-5-13(15)12(14(18)19)4-9(11)3/h4-8H,1-3H3,(H,18,19)
InChIKeyFENBLZCTWYAPLS-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.28
Rot. Bonds4

About 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid

2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid (PubChem CID 171906133) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid
PubChem CID171906133
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1-c1cnn(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H15FN2O4S/c1-8(2)22(20,21)17-7-10(6-16-17)11-5-13(15)12(14(18)19)4-9(11)3/h4-8H,1-3H3,(H,18,19)
InChIKeyFENBLZCTWYAPLS-UHFFFAOYSA-N
XLogP2.28
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid (CID 171906133) is 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid is Cc1cc(C(=O)O)c(F)cc1-c1cnn(S(=O)(=O)C(C)C)c1.
What is the InChIKey of 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid?
The InChIKey is FENBLZCTWYAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c1-8(2)22(20,21)17-7-10(6-16-17)11-5-13(15)12(14(18)19)4-9(11)3/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid?
2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-(1-propan-2-ylsulfonylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 171906133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).