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

C15H15F3N5O4S+ — CID 59164534

IUPACN-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC1C=C(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/h4-7,21H,1-3H3/p+1
InChIKeyCWHGNCMEADDFAG-UHFFFAOYSA-O
MW418.38 g/mol
LogP1.05
Rot. Bonds3

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

N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 59164534) has the molecular formula C15H15F3N5O4S+ and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID59164534
Molecular FormulaC15H15F3N5O4S+
Molecular Weight418.38 g/mol
Exact Mass418.08
IUPAC NameN-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC1C=C(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/h4-7,21H,1-3H3/p+1
InChIKeyCWHGNCMEADDFAG-UHFFFAOYSA-O
XLogP1.05
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 59164534) is N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CC1C=C(c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)[N+](C)=N1.
What is the InChIKey of N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is CWHGNCMEADDFAG-UHFFFAOYSA-O. 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/h4-7,21H,1-3H3/p+1.
What are the key properties of N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 418.38 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 59164534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).