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

C16H18FN5O4S — CID 45381814

IUPACN-[7-(fluoromethyl)-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]c2cc1CF
InChIInChI=1S/C16H18FN5O4S/c1-9(2)21-14(4-5-18-21)11-7-12-13(6-10(11)8-17)19-16(24)22(15(12)23)20-27(3,25)26/h4-7,9,20H,8H2,1-3H3,(H,19,24)
InChIKeyHSGNDJYOXXCRGB-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.11
Rot. Bonds5

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

N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 45381814) has the molecular formula C16H18FN5O4S and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID45381814
Molecular FormulaC16H18FN5O4S
Molecular Weight395.42 g/mol
Exact Mass395.11
IUPAC NameN-[7-(fluoromethyl)-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]c2cc1CF
InChIInChI=1S/C16H18FN5O4S/c1-9(2)21-14(4-5-18-21)11-7-12-13(6-10(11)8-17)19-16(24)22(15(12)23)20-27(3,25)26/h4-7,9,20H,8H2,1-3H3,(H,19,24)
InChIKeyHSGNDJYOXXCRGB-UHFFFAOYSA-N
XLogP1.11
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide (CID 45381814) is N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(fluoromethyl)-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]c2cc1CF.
What is the InChIKey of N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is HSGNDJYOXXCRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O4S/c1-9(2)21-14(4-5-18-21)11-7-12-13(6-10(11)8-17)19-16(24)22(15(12)23)20-27(3,25)26/h4-7,9,20H,8H2,1-3H3,(H,19,24).
What are the key properties of N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 395.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 45381814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).