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

C23H21FN4OS — CID 53334179

IUPAC2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4)nccn3n2)cc1C
InChIInChI=1S/C23H21FN4OS/c1-15-3-6-18(11-16(15)2)20-12-21-23(25-9-10-28(21)27-20)30-14-22(29)26-13-17-4-7-19(24)8-5-17/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyJMOMFTYLQSIZSK-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.56
Rot. Bonds6

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

2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53334179) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53334179
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4)nccn3n2)cc1C
InChIInChI=1S/C23H21FN4OS/c1-15-3-6-18(11-16(15)2)20-12-21-23(25-9-10-28(21)27-20)30-14-22(29)26-13-17-4-7-19(24)8-5-17/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyJMOMFTYLQSIZSK-UHFFFAOYSA-N
XLogP4.56
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 71824999
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825008
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 53334188
N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334217
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 53334130
2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 27371669
N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334167
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53334207
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 53334154
N-[(2,4-difluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334396
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27443662
4-ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 53334179) is 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4)nccn3n2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JMOMFTYLQSIZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-15-3-6-18(11-16(15)2)20-12-21-23(25-9-10-28(21)27-20)30-14-22(29)26-13-17-4-7-19(24)8-5-17/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53334179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).