ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C23H29N3O4S — CID 58357787

IUPACethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)c(CC)nn2c1C
InChIInChI=1S/C23H29N3O4S/c1-7-20-22(31(28,29)18-11-9-17(10-12-18)14(3)4)23-24-15(5)19(13-21(27)30-8-2)16(6)26(23)25-20/h9-12,14H,7-8,13H2,1-6H3
InChIKeyLQAQSAFIFFCRQY-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.97
Rot. Bonds7

About ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 58357787) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID58357787
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nameethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)c(CC)nn2c1C
InChIInChI=1S/C23H29N3O4S/c1-7-20-22(31(28,29)18-11-9-17(10-12-18)14(3)4)23-24-15(5)19(13-21(27)30-8-2)16(6)26(23)25-20/h9-12,14H,7-8,13H2,1-6H3
InChIKeyLQAQSAFIFFCRQY-UHFFFAOYSA-N
XLogP3.97
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 71694769
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-amine;hydrochloride
CID 123208146
2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
CID 123432737
N-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 58357791
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylmethanamine
CID 58357809
N-[[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]cyclohexanamine
CID 58357656
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 59427822
ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 2290638
3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 91269355
ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate
CID 53490630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 58357787) is ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)c(CC)nn2c1C.
What is the InChIKey of ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is LQAQSAFIFFCRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-7-20-22(31(28,29)18-11-9-17(10-12-18)14(3)4)23-24-15(5)19(13-21(27)30-8-2)16(6)26(23)25-20/h9-12,14H,7-8,13H2,1-6H3.
What are the key properties of ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 443.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 58357787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).