propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate

C20H22F3N5O6S — CID 54755830

IUPACpropyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H22F3N5O6S/c1-5-8-34-19(31)28(35(4,32)33)27-17(29)13-9-12(16-6-7-24-26(16)11(2)3)14(20(21,22)23)10-15(13)25-18(27)30/h6-7,9-11H,5,8H2,1-4H3,(H,25,30)
InChIKeyHCJXWWUAFLIXLZ-UHFFFAOYSA-N
MW517.49 g/mol
LogP2.60
Rot. Bonds6

About propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate

propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (PubChem CID 54755830) has the molecular formula C20H22F3N5O6S and a molecular weight of 517.49 g/mol. Its IUPAC name is propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Namepropyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
PubChem CID54755830
Molecular FormulaC20H22F3N5O6S
Molecular Weight517.49 g/mol
Exact Mass517.12
IUPAC Namepropyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H22F3N5O6S/c1-5-8-34-19(31)28(35(4,32)33)27-17(29)13-9-12(16-6-7-24-26(16)11(2)3)14(20(21,22)23)10-15(13)25-18(27)30/h6-7,9-11H,5,8H2,1-4H3,(H,25,30)
InChIKeyHCJXWWUAFLIXLZ-UHFFFAOYSA-N
XLogP2.60
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The IUPAC name of propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (CID 54755830) is propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.
What is the SMILES notation for propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The canonical SMILES for propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is CCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The InChIKey is HCJXWWUAFLIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O6S/c1-5-8-34-19(31)28(35(4,32)33)27-17(29)13-9-12(16-6-7-24-26(16)11(2)3)14(20(21,22)23)10-15(13)25-18(27)30/h6-7,9-11H,5,8H2,1-4H3,(H,25,30).
What are the key properties of propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate has a molecular weight of 517.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 54755830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).