1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C16H14F3N7O6S — CID 159076420

IUPAC1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3O)cc2c1=O.On1cccn1
InChIInChI=1S/C13H10F3N5O5S.C3H4N2O/c1-27(25,26)19-20-11(22)7-4-6(10-2-3-17-21(10)24)8(13(14,15)16)5-9(7)18-12(20)23;6-5-3-1-2-4-5/h2-5,19,24H,1H3,(H,18,23);1-3,6H
InChIKeyKAHQPDVIBDWLJH-UHFFFAOYSA-N
MW489.39 g/mol
LogP0.43
Rot. Bonds3

About 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 159076420) has the molecular formula C16H14F3N7O6S and a molecular weight of 489.39 g/mol. Its IUPAC name is 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID159076420
Molecular FormulaC16H14F3N7O6S
Molecular Weight489.39 g/mol
Exact Mass489.07
IUPAC Name1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3O)cc2c1=O.On1cccn1
InChIInChI=1S/C13H10F3N5O5S.C3H4N2O/c1-27(25,26)19-20-11(22)7-4-6(10-2-3-17-21(10)24)8(13(14,15)16)5-9(7)18-12(20)23;6-5-3-1-2-4-5/h2-5,19,24H,1H3,(H,18,23);1-3,6H
InChIKeyKAHQPDVIBDWLJH-UHFFFAOYSA-N
XLogP0.43
TPSA177.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 159076420) is 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3O)cc2c1=O.On1cccn1.
What is the InChIKey of 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is KAHQPDVIBDWLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O5S.C3H4N2O/c1-27(25,26)19-20-11(22)7-4-6(10-2-3-17-21(10)24)8(13(14,15)16)5-9(7)18-12(20)23;6-5-3-1-2-4-5/h2-5,19,24H,1H3,(H,18,23);1-3,6H.
What are the key properties of 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 489.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 159076420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).