2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide

C26H21FN4O3S — CID 55759973

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H21FN4O3S/c27-23-12-10-21(11-13-23)26-22(16-31(30-26)24-4-2-1-3-5-24)15-29-25(32)18-35(33,34)17-20-8-6-19(14-28)7-9-20/h1-13,16H,15,17-18H2,(H,29,32)
InChIKeyXAAWQKFCYLBKAN-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.78
Rot. Bonds8

About 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide (PubChem CID 55759973) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide
PubChem CID55759973
Molecular FormulaC26H21FN4O3S
Molecular Weight488.54 g/mol
Exact Mass488.13
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H21FN4O3S/c27-23-12-10-21(11-13-23)26-22(16-31(30-26)24-4-2-1-3-5-24)15-29-25(32)18-35(33,34)17-20-8-6-19(14-28)7-9-20/h1-13,16H,15,17-18H2,(H,29,32)
InChIKeyXAAWQKFCYLBKAN-UHFFFAOYSA-N
XLogP3.78
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]furan-2-carboxamide
CID 24551892
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 25485657
2-(cyclopropylmethylamino)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide;hydrochloride
CID 119694555
3-fluoro-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551889
N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42889854
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 24551862
2-ethoxy-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551887
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 24504139
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
2-(5-acetyl-2-methoxyphenyl)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide
CID 24504119
N'-[2-[(4-cyanophenyl)methylsulfonyl]acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 55788905
N-benzyl-3-(1,3-diphenylpyrazol-4-yl)propanamide
CID 46295888

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide (CID 55759973) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide is N#Cc1ccc(CS(=O)(=O)CC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide?
The InChIKey is XAAWQKFCYLBKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c27-23-12-10-21(11-13-23)26-22(16-31(30-26)24-4-2-1-3-5-24)15-29-25(32)18-35(33,34)17-20-8-6-19(14-28)7-9-20/h1-13,16H,15,17-18H2,(H,29,32).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide is sourced from PubChem (CID 55759973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).