2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid

C26H22FN3O6S — CID 70326361

IUPAC2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)O)c1
InChIInChI=1S/C26H22FN3O6S/c1-15-12-23(30(29-15)22-11-9-17(36-2)14-19(22)26(32)33)25(31)28-21-10-8-16(13-20(21)27)18-6-4-5-7-24(18)37(3,34)35/h4-14H,1-3H3,(H,28,31)(H,32,33)
InChIKeyFSYCOUGFEUDDCE-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.35
Rot. Bonds7

About 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid

2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid (PubChem CID 70326361) has the molecular formula C26H22FN3O6S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
PubChem CID70326361
Molecular FormulaC26H22FN3O6S
Molecular Weight523.54 g/mol
Exact Mass523.12
IUPAC Name2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)O)c1
InChIInChI=1S/C26H22FN3O6S/c1-15-12-23(30(29-15)22-11-9-17(36-2)14-19(22)26(32)33)25(31)28-21-10-8-16(13-20(21)27)18-6-4-5-7-24(18)37(3,34)35/h4-14H,1-3H3,(H,28,31)(H,32,33)
InChIKeyFSYCOUGFEUDDCE-UHFFFAOYSA-N
XLogP4.35
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid?
The IUPAC name of 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid (CID 70326361) is 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid is COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid?
The InChIKey is FSYCOUGFEUDDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O6S/c1-15-12-23(30(29-15)22-11-9-17(36-2)14-19(22)26(32)33)25(31)28-21-10-8-16(13-20(21)27)18-6-4-5-7-24(18)37(3,34)35/h4-14H,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid?
2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid has a molecular weight of 523.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 70326361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).