4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one

C22H20FN3O4S — CID 118027971

IUPAC4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
SMILESCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-n3cc(F)cn3)cc12
InChIInChI=1S/C22H20FN3O4S/c1-4-30-21-8-6-16(31(3,28)29)10-19(21)20-13-25(2)22(27)17-7-5-15(9-18(17)20)26-12-14(23)11-24-26/h5-13H,4H2,1-3H3
InChIKeyRHPVONYPFCMUAD-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.33
Rot. Bonds5

About 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one

4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one (PubChem CID 118027971) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
PubChem CID118027971
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
SMILESCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-n3cc(F)cn3)cc12
InChIInChI=1S/C22H20FN3O4S/c1-4-30-21-8-6-16(31(3,28)29)10-19(21)20-13-25(2)22(27)17-7-5-15(9-18(17)20)26-12-14(23)11-24-26/h5-13H,4H2,1-3H3
InChIKeyRHPVONYPFCMUAD-UHFFFAOYSA-N
XLogP3.33
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one (CID 118027971) is 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one is CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-n3cc(F)cn3)cc12.
What is the InChIKey of 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one?
The InChIKey is RHPVONYPFCMUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-4-30-21-8-6-16(31(3,28)29)10-19(21)20-13-25(2)22(27)17-7-5-15(9-18(17)20)26-12-14(23)11-24-26/h5-13H,4H2,1-3H3.
What are the key properties of 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one?
4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one has a molecular weight of 441.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 118027971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).