2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

C22H28ClF2N3O4S — CID 74346209

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)C(CC2CCC(F)(F)C2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C22H28ClF2N3O4S/c1-21(2,30)13-28-9-7-19(27-28)26-20(29)16(10-14-6-8-22(24,25)12-14)15-4-5-18(17(23)11-15)33(3,31)32/h4-5,7,9,11,14,16,30H,6,8,10,12-13H2,1-3H3,(H,26,27,29)
InChIKeyRIZRQIXSMIOLBS-UHFFFAOYSA-N
MW504.00 g/mol
LogP4.26
Rot. Bonds8

About 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (PubChem CID 74346209) has the molecular formula C22H28ClF2N3O4S and a molecular weight of 504.00 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
PubChem CID74346209
Molecular FormulaC22H28ClF2N3O4S
Molecular Weight504.00 g/mol
Exact Mass503.15
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)C(CC2CCC(F)(F)C2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C22H28ClF2N3O4S/c1-21(2,30)13-28-9-7-19(27-28)26-20(29)16(10-14-6-8-22(24,25)12-14)15-4-5-18(17(23)11-15)33(3,31)32/h4-5,7,9,11,14,16,30H,6,8,10,12-13H2,1-3H3,(H,26,27,29)
InChIKeyRIZRQIXSMIOLBS-UHFFFAOYSA-N
XLogP4.26
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopentyl-2-(3,4-dichlorophenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67189739
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 67188736
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-ethylpyrazol-3-yl)propanamide
CID 24889669
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2,3-dihydroxy-3-methylbutyl)pyrazol-3-yl]propanamide
CID 67189504
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
CID 67192146
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methyl-2-triethylsilyloxypropyl)pyrazol-3-yl]propanamide
CID 67189816
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190636
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190634
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
CID 67189628
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(3-hydroxy-3-methylbutanoyl)pyrazol-3-yl]propanamide
CID 67189955
2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (CID 74346209) is 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is CC(C)(O)Cn1ccc(NC(=O)C(CC2CCC(F)(F)C2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The InChIKey is RIZRQIXSMIOLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N3O4S/c1-21(2,30)13-28-9-7-19(27-28)26-20(29)16(10-14-6-8-22(24,25)12-14)15-4-5-18(17(23)11-15)33(3,31)32/h4-5,7,9,11,14,16,30H,6,8,10,12-13H2,1-3H3,(H,26,27,29).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide has a molecular weight of 504.00 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 74346209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).