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

C22H18ClFN4OS — CID 53334217

IUPACN-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)cc4Cl)nccn3n2)cc1C
InChIInChI=1S/C22H18ClFN4OS/c1-13-3-4-15(9-14(13)2)19-11-20-22(25-7-8-28(20)27-19)30-12-21(29)26-18-6-5-16(24)10-17(18)23/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyAEKDDDAOBNGAKG-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.54
Rot. Bonds5

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

N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 53334217) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID53334217
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)cc4Cl)nccn3n2)cc1C
InChIInChI=1S/C22H18ClFN4OS/c1-13-3-4-15(9-14(13)2)19-11-20-22(25-7-8-28(20)27-19)30-12-21(29)26-18-6-5-16(24)10-17(18)23/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyAEKDDDAOBNGAKG-UHFFFAOYSA-N
XLogP5.54
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.54
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-[(4-fluorophenyl)methyl]acetamide
CID 53334179
N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334167
N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334329
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 53334154
N-(2,4-difluorophenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334331
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-(2-phenylethyl)acetamide
CID 71825008
N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786332
N-(4-bromo-2-fluorophenyl)-2-[2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27372034
N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786190
N-(2,6-dimethylphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509335

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 53334217) is N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)cc4Cl)nccn3n2)cc1C.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is AEKDDDAOBNGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c1-13-3-4-15(9-14(13)2)19-11-20-22(25-7-8-28(20)27-19)30-12-21(29)26-18-6-5-16(24)10-17(18)23/h3-11H,12H2,1-2H3,(H,26,29).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 440.93 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53334217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).