3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C21H17F3N4O5S — CID 58532909

IUPAC3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCS(=O)(=O)Cn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3OCc3ccccc3)cc2c1=O
InChIInChI=1S/C21H17F3N4O5S/c1-34(31,32)12-27-19(29)15-9-14(16(21(22,23)24)10-17(15)26-20(27)30)18-7-8-25-28(18)33-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,26,30)
InChIKeyLPCNMQDITGYYCZ-UHFFFAOYSA-N
MW494.45 g/mol
LogP2.20
Rot. Bonds6

About 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532909) has the molecular formula C21H17F3N4O5S and a molecular weight of 494.45 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID58532909
Molecular FormulaC21H17F3N4O5S
Molecular Weight494.45 g/mol
Exact Mass494.09
IUPAC Name3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCS(=O)(=O)Cn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3OCc3ccccc3)cc2c1=O
InChIInChI=1S/C21H17F3N4O5S/c1-34(31,32)12-27-19(29)15-9-14(16(21(22,23)24)10-17(15)26-20(27)30)18-7-8-25-28(18)33-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,26,30)
InChIKeyLPCNMQDITGYYCZ-UHFFFAOYSA-N
XLogP2.20
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532934
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
CID 160996649
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
3-(methylsulfonylmethyl)-6-(1-propan-2-yloxyethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532888
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
CID 67469933
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879
6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 157470378

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 58532909) is 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CS(=O)(=O)Cn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3OCc3ccccc3)cc2c1=O.
What is the InChIKey of 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is LPCNMQDITGYYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5S/c1-34(31,32)12-27-19(29)15-9-14(16(21(22,23)24)10-17(15)26-20(27)30)18-7-8-25-28(18)33-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,26,30).
What are the key properties of 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 494.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).