(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide

C21H28ClN3O2S — CID 143616639

IUPAC(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
SMILESCOCCn1ccc(NC(=O)[C@H](CC2CCCC2)c2ccc(SC)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O2S/c1-27-12-11-25-10-9-20(24-25)23-21(26)17(13-15-5-3-4-6-15)16-7-8-19(28-2)18(22)14-16/h7-10,14-15,17H,3-6,11-13H2,1-2H3,(H,23,24,26)/t17-/m1/s1
InChIKeyKPQSILSXPCJWBF-QGZVFWFLSA-N
MW421.99 g/mol
LogP5.21
Rot. Bonds9

About (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide (PubChem CID 143616639) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
PubChem CID143616639
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
SMILESCOCCn1ccc(NC(=O)[C@H](CC2CCCC2)c2ccc(SC)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O2S/c1-27-12-11-25-10-9-20(24-25)23-21(26)17(13-15-5-3-4-6-15)16-7-8-19(28-2)18(22)14-16/h7-10,14-15,17H,3-6,11-13H2,1-2H3,(H,23,24,26)/t17-/m1/s1
InChIKeyKPQSILSXPCJWBF-QGZVFWFLSA-N
XLogP5.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-(1-propylpyrazol-3-yl)propanamide
CID 143616634
(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
N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentylpropanamide
CID 143616656
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67189739
(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-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
CID 67192146
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693
2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2,3-dihydroxy-3-methylbutyl)pyrazol-3-yl]propanamide
CID 67189504
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
CID 67191233
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide (CID 143616639) is (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide is COCCn1ccc(NC(=O)[C@H](CC2CCCC2)c2ccc(SC)c(Cl)c2)n1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
The InChIKey is KPQSILSXPCJWBF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-27-12-11-25-10-9-20(24-25)23-21(26)17(13-15-5-3-4-6-15)16-7-8-19(28-2)18(22)14-16/h7-10,14-15,17H,3-6,11-13H2,1-2H3,(H,23,24,26)/t17-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide has a molecular weight of 421.99 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 143616639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).