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

C21H21N3O5S — CID 155526686

IUPAC2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C21H21N3O5S/c1-14(15-8-10-17(11-9-15)30(28,29)13-20(25)26)22-21(27)19-12-18(23-24(19)2)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,22,27)(H,25,26)/t14-/m1/s1
InChIKeyJWRWQGAIWWMMBE-CQSZACIVSA-N
MW427.48 g/mol
LogP2.44
Rot. Bonds7

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

2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (PubChem CID 155526686) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
PubChem CID155526686
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C21H21N3O5S/c1-14(15-8-10-17(11-9-15)30(28,29)13-20(25)26)22-21(27)19-12-18(23-24(19)2)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,22,27)(H,25,26)/t14-/m1/s1
InChIKeyJWRWQGAIWWMMBE-CQSZACIVSA-N
XLogP2.44
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.44
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
1-methyl-5,5-dioxo-N-propan-2-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017742
N-(3-methoxypropyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017752
N-[3-(diethylamino)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017754
N-[3-(dipropylamino)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017776
2-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-{2-[4-(methylthio)phenyl]ethyl}propanamide
CID 16022780
1-methyl-N-(3-methylphenyl)-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 20873304
N-(4-fluorobenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519916
N-(4-ethylbenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519968
1-methyl-N-(2-methylphenyl)-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519972
1-methyl-N-(2-methylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22519984

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (CID 155526686) is 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The InChIKey is JWRWQGAIWWMMBE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14(15-8-10-17(11-9-15)30(28,29)13-20(25)26)22-21(27)19-12-18(23-24(19)2)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,22,27)(H,25,26)/t14-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid has a molecular weight of 427.48 g/mol, XLogP of 2.44, 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-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 155526686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).