2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C20H20FN3O4S — CID 53345924

IUPAC2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C20H20FN3O4S/c1-13-19(11-20(25)26)14(2)24(22-13)12-15-3-9-18(10-4-15)29(27,28)23-17-7-5-16(21)6-8-17/h3-10,23H,11-12H2,1-2H3,(H,25,26)
InChIKeyFVJRCEBQZMLVDT-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.12
Rot. Bonds7

About 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53345924) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53345924
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C20H20FN3O4S/c1-13-19(11-20(25)26)14(2)24(22-13)12-15-3-9-18(10-4-15)29(27,28)23-17-7-5-16(21)6-8-17/h3-10,23H,11-12H2,1-2H3,(H,25,26)
InChIKeyFVJRCEBQZMLVDT-UHFFFAOYSA-N
XLogP3.12
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53345924) is 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is FVJRCEBQZMLVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-13-19(11-20(25)26)14(2)24(22-13)12-15-3-9-18(10-4-15)29(27,28)23-17-7-5-16(21)6-8-17/h3-10,23H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53345924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).