N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C15H14F3N5O4S — CID 11965538

IUPACN-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCc1cc(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)n(C)n1
InChIInChI=1S/C15H14F3N5O4S/c1-7-4-12(22(2)20-7)8-5-9-11(6-10(8)15(16,17)18)19-14(25)23(13(9)24)21-28(3,26)27/h4-6,21H,1-3H3,(H,19,25)
InChIKeyGJIVPVSSHMXFFV-UHFFFAOYSA-N
MW417.37 g/mol
LogP0.92
Rot. Bonds3

About N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11965538) has the molecular formula C15H14F3N5O4S and a molecular weight of 417.37 g/mol. Its IUPAC name is N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11965538
Molecular FormulaC15H14F3N5O4S
Molecular Weight417.37 g/mol
Exact Mass417.07
IUPAC NameN-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCc1cc(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)n(C)n1
InChIInChI=1S/C15H14F3N5O4S/c1-7-4-12(22(2)20-7)8-5-9-11(6-10(8)15(16,17)18)19-14(25)23(13(9)24)21-28(3,26)27/h4-6,21H,1-3H3,(H,19,25)
InChIKeyGJIVPVSSHMXFFV-UHFFFAOYSA-N
XLogP0.92
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11965538) is N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is Cc1cc(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)n(C)n1.
What is the InChIKey of N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is GJIVPVSSHMXFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4S/c1-7-4-12(22(2)20-7)8-5-9-11(6-10(8)15(16,17)18)19-14(25)23(13(9)24)21-28(3,26)27/h4-6,21H,1-3H3,(H,19,25).
What are the key properties of N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 417.37 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,5-dimethylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11965538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).