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

C13H10F3N5O5S — CID 45381813

IUPACN-[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
InChIInChI=1S/C13H10F3N5O5S/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/h2-5,19,24H,1H3,(H,18,23)
InChIKeyDKMLPACXXYKYSU-UHFFFAOYSA-N
MW405.31 g/mol
LogP0.31
Rot. Bonds3

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

N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 45381813) has the molecular formula C13H10F3N5O5S and a molecular weight of 405.31 g/mol. Its IUPAC name is N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID45381813
Molecular FormulaC13H10F3N5O5S
Molecular Weight405.31 g/mol
Exact Mass405.04
IUPAC NameN-[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
InChIInChI=1S/C13H10F3N5O5S/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/h2-5,19,24H,1H3,(H,18,23)
InChIKeyDKMLPACXXYKYSU-UHFFFAOYSA-N
XLogP0.31
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 45381813) is N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for 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.
What is the InChIKey of N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is DKMLPACXXYKYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O5S/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/h2-5,19,24H,1H3,(H,18,23).
What are the key properties of N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 405.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 45381813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).