6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C17H17F3N4O5S — CID 58532900

IUPAC6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOCCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O5S/c1-29-6-5-24-14(3-4-21-24)10-7-11-13(8-12(10)17(18,19)20)22-16(26)23(15(11)25)9-30(2,27)28/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,26)
InChIKeyZHKITYVPZKBWRW-UHFFFAOYSA-N
MW446.41 g/mol
LogP1.22
Rot. Bonds6

About 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532900) has the molecular formula C17H17F3N4O5S and a molecular weight of 446.41 g/mol. Its IUPAC name is 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID58532900
Molecular FormulaC17H17F3N4O5S
Molecular Weight446.41 g/mol
Exact Mass446.09
IUPAC Name6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOCCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O5S/c1-29-6-5-24-14(3-4-21-24)10-7-11-13(8-12(10)17(18,19)20)22-16(26)23(15(11)25)9-30(2,27)28/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,26)
InChIKeyZHKITYVPZKBWRW-UHFFFAOYSA-N
XLogP1.22
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532934
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
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
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-(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
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
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
propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755830

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 58532900) is 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is COCCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is ZHKITYVPZKBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5S/c1-29-6-5-24-14(3-4-21-24)10-7-11-13(8-12(10)17(18,19)20)22-16(26)23(15(11)25)9-30(2,27)28/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,26).
What are the key properties of 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 446.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).