ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate

C24H29N5O4S — CID 3245458

IUPACethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1
InChIInChI=1S/C24H29N5O4S/c1-5-33-24(31)28-12-10-27(11-13-28)20(30)15-34-21-14-16(2)25-23-22(17(3)26-29(21)23)18-8-6-7-9-19(18)32-4/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeySSZATCBWOKLIBT-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3245458) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3245458
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Nameethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1
InChIInChI=1S/C24H29N5O4S/c1-5-33-24(31)28-12-10-27(11-13-28)20(30)15-34-21-14-16(2)25-23-22(17(3)26-29(21)23)18-8-6-7-9-19(18)32-4/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeySSZATCBWOKLIBT-UHFFFAOYSA-N
XLogP3.41
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-methoxybenzyl)acetamide
CID 2302374
2-[[3-(4-Ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3241206
N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
CID 3695338
Ethyl 4-[[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 5307440
2-[[6-(3-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531709
3-(2-Methoxyphenyl)-2,5-dimethyl-7-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 3356001
3-(2-Methoxyphenyl)-2,5-dimethyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidine
CID 4179586
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-(1-o-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-ethanone
CID 650886
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2672900
2-((3-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 3243934
Ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 4179578
7-(4-Benzylpiperazin-1-yl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 4183436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 3245458) is ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1.
What is the InChIKey of ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is SSZATCBWOKLIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-5-33-24(31)28-12-10-27(11-13-28)20(30)15-34-21-14-16(2)25-23-22(17(3)26-29(21)23)18-8-6-7-9-19(18)32-4/h6-9,14H,5,10-13,15H2,1-4H3.
What are the key properties of ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3245458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).