ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C19H19ClFN3O4S2 — CID 71694769

IUPACethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(F)c(Cl)c3)c(SC)nn2c1C
InChIInChI=1S/C19H19ClFN3O4S2/c1-5-28-16(25)9-13-10(2)22-18-17(19(29-4)23-24(18)11(13)3)30(26,27)12-6-7-15(21)14(20)8-12/h6-8H,5,9H2,1-4H3
InChIKeyAXZMLNJNWCCLDP-UHFFFAOYSA-N
MW471.96 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 71694769) has the molecular formula C19H19ClFN3O4S2 and a molecular weight of 471.96 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID71694769
Molecular FormulaC19H19ClFN3O4S2
Molecular Weight471.96 g/mol
Exact Mass471.05
IUPAC Nameethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(F)c(Cl)c3)c(SC)nn2c1C
InChIInChI=1S/C19H19ClFN3O4S2/c1-5-28-16(25)9-13-10(2)22-18-17(19(29-4)23-24(18)11(13)3)30(26,27)12-6-7-15(21)14(20)8-12/h6-8H,5,9H2,1-4H3
InChIKeyAXZMLNJNWCCLDP-UHFFFAOYSA-N
XLogP3.80
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylmethanamine
CID 58357809
ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 58357787
3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 91269355
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
5-methyl-2-methylsulfanyl-3-naphthalen-2-ylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21255042
3-(3-chloro-4-fluorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 53326178
4-(5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl)sulfonylphenol
CID 53325519
6-(2-aminoethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189990
ethyl 3-[7-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098411
3-(3-chloro-4-fluorophenyl)sulfonyl-N,5-dimethyl-7-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 130451722
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 71694769) is ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(F)c(Cl)c3)c(SC)nn2c1C.
What is the InChIKey of ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is AXZMLNJNWCCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S2/c1-5-28-16(25)9-13-10(2)22-18-17(19(29-4)23-24(18)11(13)3)30(26,27)12-6-7-15(21)14(20)8-12/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 471.96 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 71694769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).