2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

C21H16ClFN4OS — CID 27536767

IUPAC2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1F
InChIInChI=1S/C21H16ClFN4OS/c1-13-2-7-16(10-17(13)23)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3,(H,25,28)
InChIKeyCIQVHUXBVKWYFF-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.23
Rot. Bonds5

About 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 27536767) 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-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID27536767
Molecular FormulaC21H16ClFN4OS
Molecular Weight426.90 g/mol
Exact Mass426.07
IUPAC Name2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1F
InChIInChI=1S/C21H16ClFN4OS/c1-13-2-7-16(10-17(13)23)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3,(H,25,28)
InChIKeyCIQVHUXBVKWYFF-UHFFFAOYSA-N
XLogP5.23
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]thio}acetamide
CID 27509345
N-[(2-Chlorophenyl)methyl]-2-({3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-D]pyridazin-7-YL}sulfanyl)acetamide
CID 16023164
2-{[2-(4-Chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-D]pyridazin-7-YL]sulfanyl}-N-[(2-fluorophenyl)methyl]acetamide
CID 16034516
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridin-2-ylsulfanylacetamide
CID 46943537
2-{[2-(naphthalen-1-yl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27371445
N-(3-fluorophenyl)-2-{[2-(naphthalen-1-yl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371675
N-(4-fluorobenzyl)-2-{[2-(1-naphthyl)pyrazolo[1,5-a]pyrazin-4-yl]thio}acetamide
CID 27371679
N-(2-chlorophenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371697
N-(4-chlorophenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371699
N-(3,4-dimethylphenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371810
N-(3-chloro-4-methylphenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371811
N-(3-fluoro-4-methylphenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (CID 27536767) is 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1F.
What is the InChIKey of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is CIQVHUXBVKWYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4OS/c1-13-2-7-16(10-17(13)23)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 426.90 g/mol, XLogP of 5.23, 5 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-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 27536767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).