7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione

C16H16F2N4O4S — CID 158413626

IUPAC7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F
InChIInChI=1S/C16H16F2N4O4S/c1-3-22-13(4-5-19-22)9-6-11-12(7-10(9)14(17)18)20-16(24)21(15(11)23)8-27(2,25)26/h4-7,14H,3,8H2,1-2H3,(H,20,24)
InChIKeyARBTYVWXWUEQMN-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.51
Rot. Bonds5

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

7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (PubChem CID 158413626) has the molecular formula C16H16F2N4O4S and a molecular weight of 398.39 g/mol. Its IUPAC name is 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
PubChem CID158413626
Molecular FormulaC16H16F2N4O4S
Molecular Weight398.39 g/mol
Exact Mass398.09
IUPAC Name7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F
InChIInChI=1S/C16H16F2N4O4S/c1-3-22-13(4-5-19-22)9-6-11-12(7-10(9)14(17)18)20-16(24)21(15(11)23)8-27(2,25)26/h4-7,14H,3,8H2,1-2H3,(H,20,24)
InChIKeyARBTYVWXWUEQMN-UHFFFAOYSA-N
XLogP1.51
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
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
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide
CID 67469960
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
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-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
CID 58532914
3-(methylsulfonylmethyl)-6-(1-propan-2-yloxyethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532888
ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate
CID 67469862
7-ethyl-6-(2-ethylpyrazol-3-yl)-1-methylsulfonylquinazoline-2,4-dione
CID 123370602

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (CID 158413626) is 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is CCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F.
What is the InChIKey of 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The InChIKey is ARBTYVWXWUEQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4S/c1-3-22-13(4-5-19-22)9-6-11-12(7-10(9)14(17)18)20-16(24)21(15(11)23)8-27(2,25)26/h4-7,14H,3,8H2,1-2H3,(H,20,24).
What are the key properties of 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione has a molecular weight of 398.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158413626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).