3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide

C23H17FN4O3S — CID 90643966

IUPAC3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide
SMILESCn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C23H17FN4O3S/c1-27-22-13-20(14-5-8-17(24)9-6-14)26-28(22)21-12-16(7-10-19(21)23(27)29)15-3-2-4-18(11-15)32(25,30)31/h2-13H,1H3,(H2,25,30,31)
InChIKeyUZYIZTJCLHAUKM-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.31
Rot. Bonds3

About 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide

3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide (PubChem CID 90643966) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide
PubChem CID90643966
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC Name3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide
SMILESCn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C23H17FN4O3S/c1-27-22-13-20(14-5-8-17(24)9-6-14)26-28(22)21-12-16(7-10-19(21)23(27)29)15-3-2-4-18(11-15)32(25,30)31/h2-13H,1H3,(H2,25,30,31)
InChIKeyUZYIZTJCLHAUKM-UHFFFAOYSA-N
XLogP3.31
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide (CID 90643966) is 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide is Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(F)cc3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide?
The InChIKey is UZYIZTJCLHAUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c1-27-22-13-20(14-5-8-17(24)9-6-14)26-28(22)21-12-16(7-10-19(21)23(27)29)15-3-2-4-18(11-15)32(25,30)31/h2-13H,1H3,(H2,25,30,31).
What are the key properties of 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide?
3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide has a molecular weight of 448.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-methyl-5-oxopyrazolo[1,5-a]quinazolin-8-yl]benzenesulfonamide is sourced from PubChem (CID 90643966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).