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

C22H19FN4OS — CID 27371810

IUPACN-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1C
InChIInChI=1S/C22H19FN4OS/c1-14-3-8-18(11-15(14)2)25-21(28)13-29-22-20-12-19(26-27(20)10-9-24-22)16-4-6-17(23)7-5-16/h3-12H,13H2,1-2H3,(H,25,28)
InChIKeyWHGYQVQSAILWSC-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.88
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 27371810) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID27371810
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC NameN-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1C
InChIInChI=1S/C22H19FN4OS/c1-14-3-8-18(11-15(14)2)25-21(28)13-29-22-20-12-19(26-27(20)10-9-24-22)16-4-6-17(23)7-5-16/h3-12H,13H2,1-2H3,(H,25,28)
InChIKeyWHGYQVQSAILWSC-UHFFFAOYSA-N
XLogP4.88
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 27371810) is N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is WHGYQVQSAILWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-14-3-8-18(11-15(14)2)25-21(28)13-29-22-20-12-19(26-27(20)10-9-24-22)16-4-6-17(23)7-5-16/h3-12H,13H2,1-2H3,(H,25,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 406.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 27371810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).