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

C23H24FN3O5S — CID 142427713

IUPAC2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H24FN3O5S/c1-14(15-7-11-18(12-8-15)33(31,32)23(2,3)22(29)30)25-21(28)20-13-19(26-27(20)4)16-5-9-17(24)10-6-16/h5-14H,1-4H3,(H,25,28)(H,29,30)/t14-/m1/s1
InChIKeyKNUBZSOIQIZZQS-CQSZACIVSA-N
MW473.53 g/mol
LogP3.35
Rot. Bonds7

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

2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid (PubChem CID 142427713) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid
PubChem CID142427713
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H24FN3O5S/c1-14(15-7-11-18(12-8-15)33(31,32)23(2,3)22(29)30)25-21(28)20-13-19(26-27(20)4)16-5-9-17(24)10-6-16/h5-14H,1-4H3,(H,25,28)(H,29,30)/t14-/m1/s1
InChIKeyKNUBZSOIQIZZQS-CQSZACIVSA-N
XLogP3.35
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(4-fluorobenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519916
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
2-[5-(4-Fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 127026742
3-[5-(4-Fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 127026743
4-[5-(4-Fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 127027067
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 132547258

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid (CID 142427713) is 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid?
The InChIKey is KNUBZSOIQIZZQS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-14(15-7-11-18(12-8-15)33(31,32)23(2,3)22(29)30)25-21(28)20-13-19(26-27(20)4)16-5-9-17(24)10-6-16/h5-14H,1-4H3,(H,25,28)(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid?
2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonyl-2-methylpropanoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.35, 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]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 142427713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).