2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C14H13N3O4S2 — CID 47079378

IUPAC2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCS(=O)(=O)CCOC(=O)c1cnn2c(-c3cccs3)ccnc12
InChIInChI=1S/C14H13N3O4S2/c1-23(19,20)8-6-21-14(18)10-9-16-17-11(4-5-15-13(10)17)12-3-2-7-22-12/h2-5,7,9H,6,8H2,1H3
InChIKeyMGWOIDDAWRZSDZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.66
Rot. Bonds5

About 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate

2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 47079378) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID47079378
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC Name2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCS(=O)(=O)CCOC(=O)c1cnn2c(-c3cccs3)ccnc12
InChIInChI=1S/C14H13N3O4S2/c1-23(19,20)8-6-21-14(18)10-9-16-17-11(4-5-15-13(10)17)12-3-2-7-22-12/h2-5,7,9H,6,8H2,1H3
InChIKeyMGWOIDDAWRZSDZ-UHFFFAOYSA-N
XLogP1.66
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 47079378) is 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CS(=O)(=O)CCOC(=O)c1cnn2c(-c3cccs3)ccnc12.
What is the InChIKey of 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MGWOIDDAWRZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c1-23(19,20)8-6-21-14(18)10-9-16-17-11(4-5-15-13(10)17)12-3-2-7-22-12/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 47079378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).