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

C17H17F3N4O4S — CID 58532854

IUPAC3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC(C)n1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O4S/c1-9(2)24-14(4-5-21-24)10-6-11-13(7-12(10)17(18,19)20)22-16(26)23(15(11)25)8-29(3,27)28/h4-7,9H,8H2,1-3H3,(H,22,26)
InChIKeyFRBZMODHHMHYSH-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.16
Rot. Bonds4

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

3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532854) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID58532854
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC(C)n1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O4S/c1-9(2)24-14(4-5-21-24)10-6-11-13(7-12(10)17(18,19)20)22-16(26)23(15(11)25)8-29(3,27)28/h4-7,9H,8H2,1-3H3,(H,22,26)
InChIKeyFRBZMODHHMHYSH-UHFFFAOYSA-N
XLogP2.16
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-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

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
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
CID 67469933
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide
CID 67471042
propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755830
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
CID 45381814
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
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

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 58532854) is 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CC(C)n1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is FRBZMODHHMHYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c1-9(2)24-14(4-5-21-24)10-6-11-13(7-12(10)17(18,19)20)22-16(26)23(15(11)25)8-29(3,27)28/h4-7,9H,8H2,1-3H3,(H,22,26).
What are the key properties of 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 430.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).