N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

C21H16ClFN4OS — CID 27371811

IUPACN-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1Cl
InChIInChI=1S/C21H16ClFN4OS/c1-13-2-7-16(10-17(13)22)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(23)6-4-14/h2-11H,12H2,1H3,(H,25,28)
InChIKeyCDELXLWDKQPZTA-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.23
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 27371811) has the molecular formula C21H16ClFN4OS and a molecular weight of 426.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID27371811
Molecular FormulaC21H16ClFN4OS
Molecular Weight426.90 g/mol
Exact Mass426.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1Cl
InChIInChI=1S/C21H16ClFN4OS/c1-13-2-7-16(10-17(13)22)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(23)6-4-14/h2-11H,12H2,1H3,(H,25,28)
InChIKeyCDELXLWDKQPZTA-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-(3-chloro-4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetamide
CID 7222518
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 57328869
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-(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-fluoro-4-methylphenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371812
N-(5-fluoro-2-methylphenyl)-2-{[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetamide
CID 27371816

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 27371811) is N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is CDELXLWDKQPZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4OS/c1-13-2-7-16(10-17(13)22)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(23)6-4-14/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide 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 N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 27371811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).