N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide

C21H22FN3O3S — CID 55760787

IUPACN-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN3O3S/c1-4-29(27,28)20-8-6-5-7-19(20)23-21(26)13-18-14(2)24-25(15(18)3)17-11-9-16(22)10-12-17/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKeyPHVFLZDNNRKXQY-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.60
Rot. Bonds6

About N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide

N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 55760787) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID55760787
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN3O3S/c1-4-29(27,28)20-8-6-5-7-19(20)23-21(26)13-18-14(2)24-25(15(18)3)17-11-9-16(22)10-12-17/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKeyPHVFLZDNNRKXQY-UHFFFAOYSA-N
XLogP3.60
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-3-oxopropyl)-2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]benzamide
CID 56573241
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 55736830
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 33372039
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249342
3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-N,2-dimethylbenzamide
CID 131908651
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
N-(2-ethylphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53075803
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119607523

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 55760787) is N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide is CCS(=O)(=O)c1ccccc1NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is PHVFLZDNNRKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-29(27,28)20-8-6-5-7-19(20)23-21(26)13-18-14(2)24-25(15(18)3)17-11-9-16(22)10-12-17/h5-12H,4,13H2,1-3H3,(H,23,26).
What are the key properties of N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylphenyl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 55760787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).