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

C25H26FN3O5S — CID 142427753

IUPAC1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C25H26FN3O5S/c1-16(27-23(30)22-15-21(28-29(22)2)18-5-9-19(26)10-6-18)17-7-11-20(12-8-17)35(33,34)25(24(31)32)13-3-4-14-25/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1
InChIKeyDBPVSOIMENTEEP-MRXNPFEDSA-N
MW499.56 g/mol
LogP3.89
Rot. Bonds7

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

1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 142427753) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID142427753
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Name1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C25H26FN3O5S/c1-16(27-23(30)22-15-21(28-29(22)2)18-5-9-19(26)10-6-18)17-7-11-20(12-8-17)35(33,34)25(24(31)32)13-3-4-14-25/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1
InChIKeyDBPVSOIMENTEEP-MRXNPFEDSA-N
XLogP3.89
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 117940574
US11304929, Example 02-007
CID 142427648
US11304929, Example 02-011
CID 142427698
US11304929, Example 10-007
CID 142427703
US11304929, Example 10-003
CID 142427707
US11304929, Example 08-001
CID 142427713
US11304929, Example 10-002
CID 142427744
US11304929, Example 10-006
CID 142427764
US11304929, Example 10-005
CID 142427805

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 142427753) is 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1.
What is the InChIKey of 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is DBPVSOIMENTEEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-16(27-23(30)22-15-21(28-29(22)2)18-5-9-19(26)10-6-18)17-7-11-20(12-8-17)35(33,34)25(24(31)32)13-3-4-14-25/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid?
1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 499.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 142427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).