ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

C18H16F5N5O4S — CID 177236064

IUPACethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)CC)nn12
InChIInChI=1S/C18H16F5N5O4S/c1-3-31-16(29)11-5-6-24-14-13(15(27-28(11)14)33(30)4-2)10-7-26-12(8-25-10)32-9-17(19,20)18(21,22)23/h5-8H,3-4,9H2,1-2H3
InChIKeyLVXQPNAFZJBOJS-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.07
Rot. Bonds8

About ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 177236064) has the molecular formula C18H16F5N5O4S and a molecular weight of 493.41 g/mol. Its IUPAC name is ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID177236064
Molecular FormulaC18H16F5N5O4S
Molecular Weight493.41 g/mol
Exact Mass493.08
IUPAC Nameethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)CC)nn12
InChIInChI=1S/C18H16F5N5O4S/c1-3-31-16(29)11-5-6-24-14-13(15(27-28(11)14)33(30)4-2)10-7-26-12(8-25-10)32-9-17(19,20)18(21,22)23/h5-8H,3-4,9H2,1-2H3
InChIKeyLVXQPNAFZJBOJS-UHFFFAOYSA-N
XLogP3.07
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 177236064) is ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCOC(=O)c1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)CC)nn12.
What is the InChIKey of ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is LVXQPNAFZJBOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O4S/c1-3-31-16(29)11-5-6-24-14-13(15(27-28(11)14)33(30)4-2)10-7-26-12(8-25-10)32-9-17(19,20)18(21,22)23/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 493.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfinyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 177236064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).