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

C19H20F3N5O5S — CID 67469933

IUPACN-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
SMILESCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C19H20F3N5O5S/c1-5-16(28)27(33(4,31)32)26-17(29)12-8-11(15-6-7-23-25(15)10(2)3)13(19(20,21)22)9-14(12)24-18(26)30/h6-10H,5H2,1-4H3,(H,24,30)
InChIKeyIXNNYWKTKJQTFR-UHFFFAOYSA-N
MW487.46 g/mol
LogP1.99
Rot. Bonds5

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

N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide (PubChem CID 67469933) has the molecular formula C19H20F3N5O5S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
PubChem CID67469933
Molecular FormulaC19H20F3N5O5S
Molecular Weight487.46 g/mol
Exact Mass487.11
IUPAC NameN-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
SMILESCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C19H20F3N5O5S/c1-5-16(28)27(33(4,31)32)26-17(29)12-8-11(15-6-7-23-25(15)10(2)3)13(19(20,21)22)9-14(12)24-18(26)30/h6-10H,5H2,1-4H3,(H,24,30)
InChIKeyIXNNYWKTKJQTFR-UHFFFAOYSA-N
XLogP1.99
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide?
The IUPAC name of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide (CID 67469933) is N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide is CCC(=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 N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide?
The InChIKey is IXNNYWKTKJQTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O5S/c1-5-16(28)27(33(4,31)32)26-17(29)12-8-11(15-6-7-23-25(15)10(2)3)13(19(20,21)22)9-14(12)24-18(26)30/h6-10H,5H2,1-4H3,(H,24,30).
What are the key properties of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide?
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide has a molecular weight of 487.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 67469933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).