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

C21H28ClN3O4S — CID 67190634

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
SMILESCOCCn1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O4S/c1-29-12-11-25-10-9-20(24-25)23-21(26)17(13-15-5-3-4-6-15)16-7-8-19(18(22)14-16)30(2,27)28/h7-10,14-15,17H,3-6,11-13H2,1-2H3,(H,23,24,26)
InChIKeyPZEKJMLNXJVMJF-UHFFFAOYSA-N
MW453.99 g/mol
LogP3.89
Rot. Bonds9

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

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide (PubChem CID 67190634) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
PubChem CID67190634
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
SMILESCOCCn1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O4S/c1-29-12-11-25-10-9-20(24-25)23-21(26)17(13-15-5-3-4-6-15)16-7-8-19(18(22)14-16)30(2,27)28/h7-10,14-15,17H,3-6,11-13H2,1-2H3,(H,23,24,26)
InChIKeyPZEKJMLNXJVMJF-UHFFFAOYSA-N
XLogP3.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190636
(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-methylpyrazol-3-yl)propanamide
CID 67189693
(2R)-2-(3-chloro-4-methylsulfanylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 143616639
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
CID 67192146
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-[(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
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
CID 67191233
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 67190733
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methyl-2-triethylsilyloxypropyl)pyrazol-3-yl]propanamide
CID 67189816
(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 67188960

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide (CID 67190634) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide is COCCn1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
The InChIKey is PZEKJMLNXJVMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-29-12-11-25-10-9-20(24-25)23-21(26)17(13-15-5-3-4-6-15)16-7-8-19(18(22)14-16)30(2,27)28/h7-10,14-15,17H,3-6,11-13H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide has a molecular weight of 453.99 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 67190634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).