N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

C23H21BrN4O2S — CID 53334371

IUPACN-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(-c2cc3c(SCC(=O)NCc4ccccc4Br)nccn3n2)cc1
InChIInChI=1S/C23H21BrN4O2S/c1-2-30-18-9-7-16(8-10-18)20-13-21-23(25-11-12-28(21)27-20)31-15-22(29)26-14-17-5-3-4-6-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)
InChIKeyKWOTUHCYRMYHRP-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.97
Rot. Bonds8

About N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 53334371) has the molecular formula C23H21BrN4O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID53334371
Molecular FormulaC23H21BrN4O2S
Molecular Weight497.42 g/mol
Exact Mass496.06
IUPAC NameN-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(-c2cc3c(SCC(=O)NCc4ccccc4Br)nccn3n2)cc1
InChIInChI=1S/C23H21BrN4O2S/c1-2-30-18-9-7-16(8-10-18)20-13-21-23(25-11-12-28(21)27-20)31-15-22(29)26-14-17-5-3-4-6-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)
InChIKeyKWOTUHCYRMYHRP-UHFFFAOYSA-N
XLogP4.97
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334396
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71824995
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53334301
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95184698
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 53334307
ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 53334326
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 53334320
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
N-(2,3-dihydro-1H-inden-1-yl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334395
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27443662
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53334341

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 53334371) is N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is CCOc1ccc(-c2cc3c(SCC(=O)NCc4ccccc4Br)nccn3n2)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is KWOTUHCYRMYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2S/c1-2-30-18-9-7-16(8-10-18)20-13-21-23(25-11-12-28(21)27-20)31-15-22(29)26-14-17-5-3-4-6-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29).
What are the key properties of N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 497.42 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53334371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).