1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one

C21H29FN2O3S — CID 158175462

IUPAC1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one
SMILESCC(C)c1ccc(F)c(C(C)C)c1CC(=O)CS(=O)(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C21H29FN2O3S/c1-13(2)17-7-8-19(22)21(14(3)4)18(17)11-16(25)12-28(26,27)20-9-10-24(23-20)15(5)6/h7-10,13-15H,11-12H2,1-6H3
InChIKeyQHSYMJQDFTZRDB-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.44
Rot. Bonds8

About 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one

1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one (PubChem CID 158175462) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one
PubChem CID158175462
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC Name1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one
SMILESCC(C)c1ccc(F)c(C(C)C)c1CC(=O)CS(=O)(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C21H29FN2O3S/c1-13(2)17-7-8-19(22)21(14(3)4)18(17)11-16(25)12-28(26,27)20-9-10-24(23-20)15(5)6/h7-10,13-15H,11-12H2,1-6H3
InChIKeyQHSYMJQDFTZRDB-UHFFFAOYSA-N
XLogP4.44
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 146613098
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(1-propan-2-ylpyrazol-3-yl)sulfonylacetamide
CID 147824215
4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide
CID 165090896
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
3-(aminosulfonimidoyl)-1-propan-2-ylpyrazole
CID 146617622
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 138532543
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one
CID 158510373
2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 167359032
CID 175710604
CID 175710604
6-amino-1-(1-propan-2-ylpyrazol-3-yl)heptan-2-one
CID 116610103
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167697598

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one?
The IUPAC name of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one (CID 158175462) is 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one.
What is the SMILES notation for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one?
The canonical SMILES for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one is CC(C)c1ccc(F)c(C(C)C)c1CC(=O)CS(=O)(=O)c1ccn(C(C)C)n1.
What is the InChIKey of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one?
The InChIKey is QHSYMJQDFTZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S/c1-13(2)17-7-8-19(22)21(14(3)4)18(17)11-16(25)12-28(26,27)20-9-10-24(23-20)15(5)6/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one?
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one has a molecular weight of 408.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one is sourced from PubChem (CID 158175462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).