ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C18H18ClN3O4S2 — CID 21255058

IUPACethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn2c1Cl
InChIInChI=1S/C18H18ClN3O4S2/c1-4-26-14(23)10-13-11(2)20-17-15(18(27-3)21-22(17)16(13)19)28(24,25)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyCIZBDTQOZXVEAM-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 21255058) has the molecular formula C18H18ClN3O4S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID21255058
Molecular FormulaC18H18ClN3O4S2
Molecular Weight439.95 g/mol
Exact Mass439.04
IUPAC Nameethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn2c1Cl
InChIInChI=1S/C18H18ClN3O4S2/c1-4-26-14(23)10-13-11(2)20-17-15(18(27-3)21-22(17)16(13)19)28(24,25)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyCIZBDTQOZXVEAM-UHFFFAOYSA-N
XLogP3.35
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[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-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 58357787
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003
3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 91269355
3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255049
3-(benzenesulfonyl)-5,6-dimethyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254983
2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
CID 46190594
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 58149666
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58357630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 21255058) is ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn2c1Cl.
What is the InChIKey of ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is CIZBDTQOZXVEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S2/c1-4-26-14(23)10-13-11(2)20-17-15(18(27-3)21-22(17)16(13)19)28(24,25)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 439.95 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 21255058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).