N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C22H19FN4OS — CID 22511689

IUPACN-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H19FN4OS/c23-18-8-10-19(11-9-18)25-21(28)16-29-15-17-14-24-27(20-6-2-1-3-7-20)22(17)26-12-4-5-13-26/h1-14H,15-16H2,(H,25,28)
InChIKeyWEKDKKNHYWOTSV-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.67
Rot. Bonds7

About N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 22511689) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID22511689
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC NameN-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H19FN4OS/c23-18-8-10-19(11-9-18)25-21(28)16-29-15-17-14-24-27(20-6-2-1-3-7-20)22(17)26-12-4-5-13-26/h1-14H,15-16H2,(H,25,28)
InChIKeyWEKDKKNHYWOTSV-UHFFFAOYSA-N
XLogP4.67
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 22511689) is N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is WEKDKKNHYWOTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-18-8-10-19(11-9-18)25-21(28)16-29-15-17-14-24-27(20-6-2-1-3-7-20)22(17)26-12-4-5-13-26/h1-14H,15-16H2,(H,25,28).
What are the key properties of N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 22511689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).