2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid

C21H20FN3O5S — CID 155546166

IUPAC2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C21H20FN3O5S/c1-13(14-5-9-17(10-6-14)31(29,30)12-20(26)27)23-21(28)19-11-18(24-25(19)2)15-3-7-16(22)8-4-15/h3-11,13H,12H2,1-2H3,(H,23,28)(H,26,27)/t13-/m1/s1
InChIKeyAVUADSFTJKCLGM-CYBMUJFWSA-N
MW445.47 g/mol
LogP2.58
Rot. Bonds7

About 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid

2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid (PubChem CID 155546166) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid
PubChem CID155546166
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C21H20FN3O5S/c1-13(14-5-9-17(10-6-14)31(29,30)12-20(26)27)23-21(28)19-11-18(24-25(19)2)15-3-7-16(22)8-4-15/h3-11,13H,12H2,1-2H3,(H,23,28)(H,26,27)/t13-/m1/s1
InChIKeyAVUADSFTJKCLGM-CYBMUJFWSA-N
XLogP2.58
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

DPC 423 derivative, 4
CID 23648140
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CID 138756830
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
1-methyl-5,5-dioxo-N-propan-2-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017742
N-(4-fluorobenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519916
1-Methyl-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1,4-dihydrothiochromeno[4,3-C]pyrazole-3-carboxamide 5,5-dioxide
CID 22519996
1-(3-((2-aminoacetamido)methyl)phenyl)-N-(3-(methylsulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 44578432
S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate
CID 127025541
2-[3-(4-Fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 127026735
3-[3-(4-Fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 127026736
4-[3-(4-Fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 127026737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid (CID 155546166) is 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid?
The InChIKey is AVUADSFTJKCLGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-13(14-5-9-17(10-6-14)31(29,30)12-20(26)27)23-21(28)19-11-18(24-25(19)2)15-3-7-16(22)8-4-15/h3-11,13H,12H2,1-2H3,(H,23,28)(H,26,27)/t13-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid?
2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 155546166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).