ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate

C24H22N4O3S — CID 27651728

IUPACethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)c1
InChIInChI=1S/C24H22N4O3S/c1-3-31-24(30)18-5-4-6-19(13-18)26-22(29)15-32-23-21-14-20(27-28(21)12-11-25-23)17-9-7-16(2)8-10-17/h4-14H,3,15H2,1-2H3,(H,26,29)
InChIKeyWXDNLGCBWRPOCM-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.61
Rot. Bonds7

About ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate

ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 27651728) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID27651728
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Nameethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)c1
InChIInChI=1S/C24H22N4O3S/c1-3-31-24(30)18-5-4-6-19(13-18)26-22(29)15-32-23-21-14-20(27-28(21)12-11-25-23)17-9-7-16(2)8-10-17/h4-14H,3,15H2,1-2H3,(H,26,29)
InChIKeyWXDNLGCBWRPOCM-UHFFFAOYSA-N
XLogP4.61
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651732
N-(3-methoxyphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509399
N-(2,6-dimethylphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509335
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 53334154
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53334341
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
N-(4-ethylphenyl)-2-[2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27372018
N-(3-methoxyphenyl)-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
CID 27444905
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-ethylphenyl)acetamide
CID 53334296
ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 44615734
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (CID 27651728) is ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)c1.
What is the InChIKey of ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is WXDNLGCBWRPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-3-31-24(30)18-5-4-6-19(13-18)26-22(29)15-32-23-21-14-20(27-28(21)12-11-25-23)17-9-7-16(2)8-10-17/h4-14H,3,15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 446.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 27651728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).