2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C20H19ClFN3O2S — CID 1251018

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCc2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19ClFN3O2S/c1-13-19(20(27)25(24(13)2)14-7-4-3-5-8-14)23-18(26)12-28-11-15-16(21)9-6-10-17(15)22/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyLZQZNIJZDXJHKX-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.15
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 1251018) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID1251018
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCc2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19ClFN3O2S/c1-13-19(20(27)25(24(13)2)14-7-4-3-5-8-14)23-18(26)12-28-11-15-16(21)9-6-10-17(15)22/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyLZQZNIJZDXJHKX-UHFFFAOYSA-N
XLogP4.15
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 894235
2-[(4-chlorophenyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1143134
3-[(4-chlorophenyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide
CID 1208654
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(4-methylbenzyl)thio]acetamide
CID 2279922
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 3142633
N-[4-[2-(2-chloro-6-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 4351781
N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-2-[4-fluoro(methylsulfonyl)anilino]acetamide
CID 1810969
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 1304100
N~1~-{2-[(2-chlorobenzyl)thio]ethyl}-N~2~-(2-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2281479
2-(2-chlorophenyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2330642
N-[2-(3-Chloro-benzylsulfanyl)-ethyl]-2-[(2-fluoro-phenyl)-methanesulfonyl-amino]-acetamide
CID 2897271
N-(2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-2-[(dimethylsulfamoyl)(phenyl)amino]acetamide
CID 15991451

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 1251018) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSCc2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is LZQZNIJZDXJHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-13-19(20(27)25(24(13)2)14-7-4-3-5-8-14)23-18(26)12-28-11-15-16(21)9-6-10-17(15)22/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 419.91 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1251018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).