4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide

C16H14ClF3N4O2S — CID 123245347

IUPAC4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1cc2nccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)n2n1
InChIInChI=1S/C16H14ClF3N4O2S/c1-9(2)13-8-15-21-6-5-14(24(15)22-13)23-27(25,26)10-3-4-12(17)11(7-10)16(18,19)20/h3-9,23H,1-2H3
InChIKeyAQBPFNUUGGSTAQ-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.33
Rot. Bonds4

About 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 123245347) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID123245347
Molecular FormulaC16H14ClF3N4O2S
Molecular Weight418.83 g/mol
Exact Mass418.05
IUPAC Name4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1cc2nccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)n2n1
InChIInChI=1S/C16H14ClF3N4O2S/c1-9(2)13-8-15-21-6-5-14(24(15)22-13)23-27(25,26)10-3-4-12(17)11(7-10)16(18,19)20/h3-9,23H,1-2H3
InChIKeyAQBPFNUUGGSTAQ-UHFFFAOYSA-N
XLogP4.33
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 123245347) is 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide is CC(C)c1cc2nccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)n2n1.
What is the InChIKey of 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AQBPFNUUGGSTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c1-9(2)13-8-15-21-6-5-14(24(15)22-13)23-27(25,26)10-3-4-12(17)11(7-10)16(18,19)20/h3-9,23H,1-2H3.
What are the key properties of 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.83 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).