2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C16H12F5N5O5S — CID 177236202

IUPAC2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCS(=O)(=O)c1nn2c(C(=O)O)ccnc2c1-c1ccc(OCC(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C16H12F5N5O5S/c1-2-32(29,30)13-11(12-22-6-5-9(14(27)28)26(12)25-13)8-3-4-10(24-23-8)31-7-15(17,18)16(19,20)21/h3-6H,2,7H2,1H3,(H,27,28)
InChIKeyMRKBOBNISRUAIL-UHFFFAOYSA-N
MW481.36 g/mol
LogP2.25
Rot. Bonds7

About 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 177236202) has the molecular formula C16H12F5N5O5S and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID177236202
Molecular FormulaC16H12F5N5O5S
Molecular Weight481.36 g/mol
Exact Mass481.05
IUPAC Name2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCS(=O)(=O)c1nn2c(C(=O)O)ccnc2c1-c1ccc(OCC(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C16H12F5N5O5S/c1-2-32(29,30)13-11(12-22-6-5-9(14(27)28)26(12)25-13)8-3-4-10(24-23-8)31-7-15(17,18)16(19,20)21/h3-6H,2,7H2,1H3,(H,27,28)
InChIKeyMRKBOBNISRUAIL-UHFFFAOYSA-N
XLogP2.25
TPSA136.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 177236202) is 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is CCS(=O)(=O)c1nn2c(C(=O)O)ccnc2c1-c1ccc(OCC(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is MRKBOBNISRUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5O5S/c1-2-32(29,30)13-11(12-22-6-5-9(14(27)28)26(12)25-13)8-3-4-10(24-23-8)31-7-15(17,18)16(19,20)21/h3-6H,2,7H2,1H3,(H,27,28).
What are the key properties of 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 481.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 177236202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).