2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C21H16ClFN4OS — CID 27549068

IUPAC2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)NCc1ccc(F)cc1
InChIInChI=1S/C21H16ClFN4OS/c22-16-5-3-15(4-6-16)18-11-19-21(24-9-10-27(19)26-18)29-13-20(28)25-12-14-1-7-17(23)8-2-14/h1-11H,12-13H2,(H,25,28)
InChIKeyLRFHSGXUGPKASH-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.60
Rot. Bonds6

About 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 27549068) has the molecular formula C21H16ClFN4OS and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID27549068
Molecular FormulaC21H16ClFN4OS
Molecular Weight426.90 g/mol
Exact Mass426.07
IUPAC Name2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)NCc1ccc(F)cc1
InChIInChI=1S/C21H16ClFN4OS/c22-16-5-3-15(4-6-16)18-11-19-21(24-9-10-27(19)26-18)29-13-20(28)25-12-14-1-7-17(23)8-2-14/h1-11H,12-13H2,(H,25,28)
InChIKeyLRFHSGXUGPKASH-UHFFFAOYSA-N
XLogP4.60
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 27549068) is 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)NCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LRFHSGXUGPKASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4OS/c22-16-5-3-15(4-6-16)18-11-19-21(24-9-10-27(19)26-18)29-13-20(28)25-12-14-1-7-17(23)8-2-14/h1-11H,12-13H2,(H,25,28).
What are the key properties of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 426.90 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 27549068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).