(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide

C27H31ClN4O4S — CID 67188960

IUPAC(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
SMILESCC(=O)Nc1cccc(Cn2ccc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H31ClN4O4S/c1-18(33)29-22-9-5-8-20(14-22)17-32-13-12-26(31-32)30-27(34)23(15-19-6-3-4-7-19)21-10-11-25(24(28)16-21)37(2,35)36/h5,8-14,16,19,23H,3-4,6-7,15,17H2,1-2H3,(H,29,33)(H,30,31,34)/t23-/m1/s1
InChIKeyDFQHYRWQYGXJHO-HSZRJFAPSA-N
MW543.09 g/mol
LogP5.25
Rot. Bonds9

About (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide

(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide (PubChem CID 67188960) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
PubChem CID67188960
Molecular FormulaC27H31ClN4O4S
Molecular Weight543.09 g/mol
Exact Mass542.18
IUPAC Name(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
SMILESCC(=O)Nc1cccc(Cn2ccc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H31ClN4O4S/c1-18(33)29-22-9-5-8-20(14-22)17-32-13-12-26(31-32)30-27(34)23(15-19-6-3-4-7-19)21-10-11-25(24(28)16-21)37(2,35)36/h5,8-14,16,19,23H,3-4,6-7,15,17H2,1-2H3,(H,29,33)(H,30,31,34)/t23-/m1/s1
InChIKeyDFQHYRWQYGXJHO-HSZRJFAPSA-N
XLogP5.25
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[[3-(ethylsulfonylamino)phenyl]methyl]pyrazol-3-yl]propanamide
CID 67190048
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657
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-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
(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-(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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
The IUPAC name of (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide (CID 67188960) is (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide.
What is the SMILES notation for (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
The canonical SMILES for (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide is CC(=O)Nc1cccc(Cn2ccc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)c1.
What is the InChIKey of (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
The InChIKey is DFQHYRWQYGXJHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-18(33)29-22-9-5-8-20(14-22)17-32-13-12-26(31-32)30-27(34)23(15-19-6-3-4-7-19)21-10-11-25(24(28)16-21)37(2,35)36/h5,8-14,16,19,23H,3-4,6-7,15,17H2,1-2H3,(H,29,33)(H,30,31,34)/t23-/m1/s1.
What are the key properties of (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide has a molecular weight of 543.09 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide is sourced from PubChem (CID 67188960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).