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

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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).