4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid

C25H26FN3O6S — CID 142427838

IUPAC4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-16(27-23(30)22-15-21(28-29(22)2)18-3-7-19(26)8-4-18)17-5-9-20(10-6-17)36(33,34)25(24(31)32)11-13-35-14-12-25/h3-10,15-16H,11-14H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1
InChIKeyPREWFJMEHFDXJU-MRXNPFEDSA-N
MW515.56 g/mol
LogP3.12
Rot. Bonds7

About 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid

4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid (PubChem CID 142427838) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid
PubChem CID142427838
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-16(27-23(30)22-15-21(28-29(22)2)18-3-7-19(26)8-4-18)17-5-9-20(10-6-17)36(33,34)25(24(31)32)11-13-35-14-12-25/h3-10,15-16H,11-14H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1
InChIKeyPREWFJMEHFDXJU-MRXNPFEDSA-N
XLogP3.12
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid (CID 142427838) is 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid?
The InChIKey is PREWFJMEHFDXJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-16(27-23(30)22-15-21(28-29(22)2)18-3-7-19(26)8-4-18)17-5-9-20(10-6-17)36(33,34)25(24(31)32)11-13-35-14-12-25/h3-10,15-16H,11-14H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid?
4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid has a molecular weight of 515.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 142427838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).