N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide

C16H17F2N5O4S — CID 45381994

IUPACN-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(C)n1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F
InChIInChI=1S/C16H17F2N5O4S/c1-8(2)22-13(4-5-19-22)9-6-11-12(7-10(9)14(17)18)20-16(25)23(15(11)24)21-28(3,26)27/h4-8,14,21H,1-3H3,(H,20,25)
InChIKeyJVPVBPHLIBMROY-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.57
Rot. Bonds5

About N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide

N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 45381994) has the molecular formula C16H17F2N5O4S and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID45381994
Molecular FormulaC16H17F2N5O4S
Molecular Weight413.41 g/mol
Exact Mass413.10
IUPAC NameN-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(C)n1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F
InChIInChI=1S/C16H17F2N5O4S/c1-8(2)22-13(4-5-19-22)9-6-11-12(7-10(9)14(17)18)20-16(25)23(15(11)24)21-28(3,26)27/h4-8,14,21H,1-3H3,(H,20,25)
InChIKeyJVPVBPHLIBMROY-UHFFFAOYSA-N
XLogP1.57
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide (CID 45381994) is N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide is CC(C)n1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F.
What is the InChIKey of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is JVPVBPHLIBMROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O4S/c1-8(2)22-13(4-5-19-22)9-6-11-12(7-10(9)14(17)18)20-16(25)23(15(11)24)21-28(3,26)27/h4-8,14,21H,1-3H3,(H,20,25).
What are the key properties of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 413.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 45381994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).